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

• ChemBase编号: 330515
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)CC(=O)NCc1sccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)NCc1cccs1
• InChI: InChI=1S/C18H23N3O4S/c22-15(19-6-13-2-1-5-26-13)9-20-8-14-16(23)21(7-12-3-4-12)11-18(14,10-20)17(24)25/h1-2,5,12,14H,3-4,6-11H2,(H,19,22)(H,24,25)/t14-,18-/m0/s1
• InChIKey: VGBGLBXXWMFUDP-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7154603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5762033
• LogD (pH = 7.4): -2.674164
• Log P: -2.57546
• 摩尔折射率: 95.5789 cm^3
• 极化性: 37.138054 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.24
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7