N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 549431
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1CC21CCNCC2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H27ClN2O/c1-14(2)12-22(13-15-4-3-5-16(20)10-15)18(23)17-11-19(17)6-8-21-9-7-19/h3-5,10,14,17,21H,6-9,11-13H2,1-2H3
• InChIKey: XMNLBPVYQYVVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chlorobenzyl)-N-isobutyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0032988277
• LogD (pH = 7.4): 0.682619
• Log P: 3.216803
• 摩尔折射率: 95.074 cm^3
• 极化性: 37.403194 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5