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

• ChemBase编号: 543970
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c(c(ccc3)C)ccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc2c1cccc2C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-15-4-2-7-19-16(5-3-6-18(15)19)10-23-12-17-11-22(8-9-24)13-21(17,14-23)20(25)26/h2-7,17,24H,8-14H2,1H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: YHCLQSQONUCGGW-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7862613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.041215
• LogD (pH = 7.4): -1.3061851
• Log P: -0.78239
• 摩尔折射率: 102.054 cm^3
• 极化性: 40.741894 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.51
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5