(3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 508017
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSCC1CC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O)CSCC1CC1
• InChI: InChI=1S/C19H25N3O3S/c23-17(11-26-10-15-1-2-15)22-9-16-8-21(7-14-3-5-20-6-4-14)12-19(16,13-22)18(24)25/h3-6,15-16H,1-2,7-13H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: MJJYEXOGEIZBAO-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[(cyclopropylmethyl)thio]acetyl}-5-(pyridin-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8974667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.263443
• LogD (pH = 7.4): -2.2685835
• Log P: -2.2603116
• 摩尔折射率: 100.856 cm^3
• 极化性: 39.354946 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.14
• LOG S: -1.61
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7