8-[2-(methylamino)-2-phenylacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 580207
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(c1ccccc1)NC)CC2)CC(C)C
• Canonical SMILES: CNC(C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-16(2)14-24-15-21(13-18(24)25)9-11-23(12-10-21)20(26)19(22-3)17-7-5-4-6-8-17/h4-8,16,19,22H,9-15H2,1-3H3
• InChIKey: JBYLZKPQRZWMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylamino)-2-phenylacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(methylamino)-2-phenylacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(methylamino)(phenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.095037
• LogD (pH = 7.4): 0.62692976
• Log P: 1.5462216
• 摩尔折射率: 103.0568 cm^3
• 极化性: 40.433273 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5