2-methyl-N-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)propanamide

• ChemBase编号: 789369
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-16(2)20(26)22-14-19(25)24-11-9-21(10-12-24)13-18(15-23(21)3)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)
• InChIKey: YVXHRGRJPHBWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)propanamide
• 别名: 2-methyl-N-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.219915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0213218
• LogD (pH = 7.4): -0.92209756
• Log P: 1.4104518
• 摩尔折射率: 103.7125 cm^3
• 极化性: 40.359245 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: 2.27
• LOG S: -3.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4