7-(cyclobutylmethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 503651
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N4O2/c1-14-11-17(22-15(2)21-14)18(25)24-10-8-20(13-24)7-4-9-23(19(20)26)12-16-5-3-6-16/h11,16H,3-10,12-13H2,1-2H3
• InChIKey: BOPHLHCPMKEFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化性: 37.88994 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5701994
• LogD (pH = 7.4): 1.5703038
• Log P: 1.5703051
• 摩尔折射率: 99.5939 cm^3

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.9