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

• ChemBase编号: 437992
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc2c(cc(cc2)O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-27(25,26)21-10-16-9-20(11-19(16,12-21)18(23)24)8-13-2-3-15-7-17(22)5-4-14(15)6-13/h2-7,16,22H,8-12H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: BSXWICMMORAHCP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(6-hydroxynaphthalen-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(6-hydroxynaphthalen-2-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(6-hydroxy-2-naphthyl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0705025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.15175
• LogD (pH = 7.4): -2.162135
• Log P: -2.1511621
• 摩尔折射率: 100.5736 cm^3
• 极化性: 40.90505 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.97
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3