(3aS,6aS)-2-cyclopentyl-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 729772
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-12-6-7-15(24-12)16(21)20-9-13-8-19(14-4-2-3-5-14)10-18(13,11-20)17(22)23/h6-7,13-14H,2-5,8-11H2,1H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: XYRXWPGCNFPYFZ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-(5-methylthiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-5-[(5-methyl-2-thienyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7221138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2952339
• LogD (pH = 7.4): -0.28941044
• Log P: -0.28949004
• 摩尔折射率: 92.9588 cm^3
• 极化性: 35.591717 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3