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

• ChemBase编号: 777064
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C30H31N3O5/c34-28(31-14-22-12-18-6-8-20(22)11-18)21-3-2-10-32(16-21)24-5-1-4-23-27(24)30(36)33(29(23)35)15-19-7-9-25-26(13-19)38-17-37-25/h1,4-9,13,18,20-22H,2-3,10-12,14-17H2,(H,31,34)/t18-,20+,21?,22-/m1/s1
• InChIKey: AHYAYPMIOVSXKK-MZZBWLJXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.34811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4366677
• LogD (pH = 7.4): 3.4367058
• Log P: 3.4367063
• 摩尔折射率: 143.522 cm^3
• 极化性: 53.75233 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.15
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6