N-benzyl-2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 713312
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)NCc1ccccc1)C)CC2)C
• Canonical SMILES: O=C(C(N1CCC2(CC1)CC(=O)N(C2)C)C)NCc1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-15(18(24)20-13-16-6-4-3-5-7-16)22-10-8-19(9-11-22)12-17(23)21(2)14-19/h3-7,15H,8-14H2,1-2H3,(H,20,24)
• InChIKey: WGILDPPHAAJXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: N-benzyl-2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• 别名: N-benzyl-2-(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.49272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4198368
• LogD (pH = 7.4): 0.30126536
• Log P: 0.81809825
• 摩尔折射率: 94.4592 cm^3
• 极化性: 36.750916 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4