(3aR,6aR)-2-(2-methoxyethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 369858
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3c(cc1)cccc3)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-27-9-8-22-11-18-12-23(14-21(18,13-22)20(25)26)19(24)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,18H,8-9,11-14H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: WDTRZDBKHSNJAX-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-(naphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-(2-naphthoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2684684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2614579
• LogD (pH = 7.4): -1.2639697
• Log P: -1.2601445
• 摩尔折射率: 102.0931 cm^3
• 极化性: 40.347797 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5