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

• ChemBase编号: 416591
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H30FN3O3/c30-23-6-1-4-19(14-23)16-33-28(35)24-7-2-8-25(26(24)29(33)36)32-11-3-5-21(17-32)27(34)31-15-22-13-18-9-10-20(22)12-18/h1-2,4,6-10,14,18,20-22H,3,5,11-13,15-17H2,(H,31,34)/t18-,20+,21?,22-/m1/s1
• InChIKey: VFODDOJXOWWOJG-MZZBWLJXSA-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-[(3-fluorophenyl)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-[(3-fluorophenyl)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-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.335464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9561362
• LogD (pH = 7.4): 3.9561744
• Log P: 3.9561749
• 摩尔折射率: 137.9715 cm^3
• 极化性: 50.93835 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 5.49
• LOG S: -7.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6