8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 385187
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(c1cc(c(cc1)OC)OC)N)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC2(CC1)CC(=O)N(C2)C)N
• InChI: InChI=1S/C20H29N3O4/c1-22-13-20(12-19(22)25)6-8-23(9-7-20)18(24)11-15(21)14-4-5-16(26-2)17(10-14)27-3/h4-5,10,15H,6-9,11-13,21H2,1-3H3
• InChIKey: JJPUMXTUVGLGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1232698
• LogD (pH = 7.4): -1.5764182
• Log P: -0.36118096
• 摩尔折射率: 102.0887 cm^3
• 极化性: 39.964336 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.57
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5