(3aR,6aR)-2-[(3-chlorophenyl)methanesulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 566504
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)Cc3cc(Cl)ccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)Cc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-3-2-4-13(16)5-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: AVMFVSUMLNNGKC-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(3-chlorophenyl)methanesulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(3-chlorophenyl)methanesulfonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3-chlorobenzyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.950801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0806255
• LogD (pH = 7.4): -2.098198
• Log P: -2.0804574
• 摩尔折射率: 87.0711 cm^3
• 极化性: 34.760925 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.66
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3