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

• ChemBase编号: 685605
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc3c(n(cc3)CC)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)ccn2CC)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-2-23-6-5-16-9-15(3-4-18(16)23)10-22-12-17-11-21(7-8-24)13-20(17,14-22)19(25)26/h3-6,9,17,24H,2,7-8,10-14H2,1H3,(H,25,26)/t17-,20-/m1/s1
• InChIKey: YCZGUKLCWJNVSQ-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7554512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7621508
• LogD (pH = 7.4): -2.0536048
• Log P: -1.60887
• 摩尔折射率: 101.2944 cm^3
• 极化性: 40.268795 Å^3
• 极化表面积: 68.94 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: 2.27
• LOG S: -5.82
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6