(3aS,6aS)-2-methyl-5-[(6-methylquinolin-8-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 624628
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C)cccn2)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(C)cc2c1nccc2)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c1-12-6-13-4-3-5-19-16(13)15(7-12)26(24,25)21-9-14-8-20(2)10-18(14,11-21)17(22)23/h3-7,14H,8-11H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: GZPJFFSOUSDLPN-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[(6-methylquinolin-8-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-(6-methylquinolin-8-ylsulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(6-methylquinolin-8-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.7757065
• LogD (pH = 7.4): -1.7966111
• Log P: -1.7757702
• 摩尔折射率: 96.6414 cm^3
• 极化性: 39.311066 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.8523467
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.03
• LOG S: -5.74
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1