(3aS,6aS)-1-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase编号: 345823
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1([C@@H]2CN(C(=O)NCc3sccc3)C[C@@H]2CC1)C(=O)CC1CCCC1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)C(=O)CC1CCCC1)NCc1cccs1
• InChI: InChI=1S/C19H27N3O2S/c23-18(10-14-4-1-2-5-14)22-8-7-15-12-21(13-17(15)22)19(24)20-11-16-6-3-9-25-16/h3,6,9,14-15,17H,1-2,4-5,7-8,10-13H2,(H,20,24)/t15-,17+/m0/s1
• InChIKey: ALASKWLYWDNXAF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC传统名: (3aS,6aS)-1-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• 别名: (3aS,6aS)-1-(cyclopentylacetyl)-N-(2-thienylmethyl)hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.896211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.001614
• LogD (pH = 7.4): 2.0016153
• Log P: 2.0016153
• 摩尔折射率: 98.0532 cm^3
• 极化性: 37.99401 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4