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

• ChemBase编号: 670042
• 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)Cc3c(Cl)cccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: FYDVHRWHWMNJEZ-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9505417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.080626
• LogD (pH = 7.4): -2.098199
• Log P: -2.0804582
• 摩尔折射率: 87.0711 cm^3
• 极化性: 34.76509 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