(3aS,6aS)-2-methyl-5-[2-(naphthalen-1-yl)ethanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 426038
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CCc3c4c(ccc3)cccc4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CCc1cccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H24N2O4S/c1-21-11-17-12-22(14-20(17,13-21)19(23)24)27(25,26)10-9-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3,(H,23,24)/t17-,20-/m0/s1
• InChIKey: CMBWSVSWAVILGC-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[2-(naphthalen-1-yl)ethanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[2-(naphthalen-1-yl)ethanesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-{[2-(1-naphthyl)ethyl]sulfonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1127744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4061714
• LogD (pH = 7.4): -1.4232969
• Log P: -1.4056897
• 摩尔折射率: 103.4715 cm^3
• 极化性: 42.130222 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4