2-[(4-chlorophenyl)methyl]-8-{spiro[2.3]hexane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 405332
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CC21CCC2
• InChI: InChI=1S/C22H27ClN2O2/c23-17-4-2-16(3-5-17)14-25-15-21(13-19(25)26)8-10-24(11-9-21)20(27)18-12-22(18)6-1-7-22/h2-5,18H,1,6-15H2
• InChIKey: LAQBDBRIIQSSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-{spiro[2.3]hexane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-{spiro[2.3]hexane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(spiro[2.3]hex-1-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.53326
• LogD (pH = 7.4): 2.5332615
• Log P: 2.5332615
• 摩尔折射率: 105.4595 cm^3
• 极化性: 41.163868 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3