2-cyclopropyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 774962
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H31N5O/c1-14-15(2)21-19(23(3)4)22-18(14)24-11-5-9-20(12-24)10-8-17(26)25(13-20)16-6-7-16/h16H,5-13H2,1-4H3
• InChIKey: SWYVZVIJLYBITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.032206
• LogD (pH = 7.4): 2.358134
• Log P: 2.6898737
• 摩尔折射率: 105.691 cm^3
• 极化性: 39.149967 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3