2-[(4-chlorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 342076
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-19(16(2)27-23-15)13-24-9-7-21(8-10-24)11-20(26)25(14-21)12-17-3-5-18(22)6-4-17/h3-6H,7-14H2,1-2H3
• InChIKey: YXRKWGQPSCBWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(3,5-dimethylisoxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3813775
• LogD (pH = 7.4): 1.3871014
• Log P: 2.378612
• 摩尔折射率: 107.7624 cm^3
• 极化性: 40.991726 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4