(3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(propan-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 454038
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(cc1)C(C)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)16-5-3-15(4-6-16)9-21-11-17-10-20(7-8-22)12-19(17,13-21)18(23)24/h3-6,14,17,22H,7-13H2,1-2H3,(H,23,24)/t17-,19-/m1/s1
• InChIKey: HWIINHMADDOBAB-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6943333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1805334
• LogD (pH = 7.4): -1.4767038
• Log P: -1.0437449
• 摩尔折射率: 94.7534 cm^3
• 极化性: 36.91187 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -6.04
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6