N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 608171
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H29N5O4/c1-15-21(29-35-28-15)14-31-25(33)20-5-2-6-22(23(20)26(31)34)30-9-3-4-18(13-30)24(32)27-12-19-11-16-7-8-17(19)10-16/h2,5-8,16-19H,3-4,9-14H2,1H3,(H,27,32)/t16-,17+,18?,19-/m1/s1
• InChIKey: DMZOVSHCNWMERD-ZZJWQFMZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6151218
• LogD (pH = 7.4): 1.6151597
• Log P: 1.6151602
• 摩尔折射率: 132.195 cm^3
• 极化性: 48.212215 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.49
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6