2-(4-chloro-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474991
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-14-3-1-4-15-13(14)11-16(21-15)17(25)23-8-6-19(12-23)5-2-7-22(9-10-24)18(19)26/h1,3-4,11,21,24H,2,5-10,12H2
• InChIKey: WKNHXKLNYNQOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1H-indol-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.996781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1558527
• LogD (pH = 7.4): 1.1558434
• Log P: 1.155853
• 摩尔折射率: 99.6038 cm^3
• 极化性: 39.050713 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.28
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3