(3aR,6aS)-1-oxo-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 759530
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1scc(c1)CN1CCCC1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1scc(c1)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23N3O3S/c21-15-14-8-20(11-17(14,10-18-15)16(22)23)7-13-5-12(9-24-13)6-19-3-1-2-4-19/h5,9,14H,1-4,6-8,10-11H2,(H,18,21)(H,22,23)/t14-,17+/m0/s1
• InChIKey: XMWCSDLCNMFVLQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4514637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8679156
• LogD (pH = 7.4): -3.0914624
• Log P: -2.325768
• 摩尔折射率: 92.0204 cm^3
• 极化性: 35.554916 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5