5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 612357
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1C[C@@H]3[C@H](C1)CNC3)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C24H32N4O2/c29-23(26-14-18-11-25-12-19(18)15-26)17-8-9-21-22(10-17)27(13-16-6-7-16)24(30)28(21)20-4-2-1-3-5-20/h8-10,16,18-20,25H,1-7,11-15H2/t18-,19+
• InChIKey: SAKDZWQIOOXCLT-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93737143
• LogD (pH = 7.4): -0.8257049
• Log P: 2.3030233
• 摩尔折射率: 116.3694 cm^3
• 极化性: 44.66805 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.17
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 4