9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 388204
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(c1ccc(cc1)Cl)O)CC2)C1CCCC1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)O
• InChI: InChI=1S/C22H29ClN2O3/c23-17-7-5-16(6-8-17)20(27)21(28)24-13-11-22(12-14-24)10-9-19(26)25(15-22)18-3-1-2-4-18/h5-8,18,20,27H,1-4,9-15H2
• InChIKey: OWZVZYKTAOOQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chlorophenyl)(hydroxy)acetyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.411589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3795342
• LogD (pH = 7.4): 2.379531
• Log P: 2.379535
• 摩尔折射率: 108.6995 cm^3
• 极化性: 42.522682 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.11
• LOG S: -4.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3