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

• ChemBase编号: 364415
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(c(cc1)OCC)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)Cl)OCC)C(=O)O
• InChI: InChI=1S/C18H25ClN2O4/c1-2-25-16-4-3-13(7-15(16)19)8-21-10-14-9-20(5-6-22)11-18(14,12-21)17(23)24/h3-4,7,14,22H,2,5-6,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: FAABEGPNZHQNNX-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3847616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8352587
• LogD (pH = 7.4): -1.5602186
• Log P: -1.4816183
• 摩尔折射率: 96.5792 cm^3
• 极化性: 37.75538 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -6.02
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7