(3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 432382
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnccc1)CN(C2)Cc1ccc(SC)cc1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H25N3O2S/c1-27-19-6-4-16(5-7-19)10-23-12-18-13-24(11-17-3-2-8-22-9-17)15-21(18,14-23)20(25)26/h2-9,18H,10-15H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: VVTROCJKQLYQMR-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[4-(methylthio)benzyl]-5-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2840166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1806743
• LogD (pH = 7.4): -0.65985096
• Log P: -0.4874316
• 摩尔折射率: 109.4849 cm^3
• 极化性: 42.581547 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6