(3aS,6aS)-2-cyclopentyl-5-(dimethylsulfamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 618322
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C14H25N3O4S/c1-15(2)22(20,21)17-8-11-7-16(12-5-3-4-6-12)9-14(11,10-17)13(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: WKZDOXUILBHMID-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1903825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2176085
• LogD (pH = 7.4): -3.2161644
• Log P: -3.2160172
• 摩尔折射率: 82.5112 cm^3
• 极化性: 33.288227 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -4.95
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2