2-cyclopropyl-8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456149
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)19-22-11-17(15(3)23-19)20(27)24-10-4-8-21(12-24)9-7-18(26)25(13-21)16-5-6-16/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: TWXRVIIJTBKHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7395121
• LogD (pH = 7.4): 1.7396247
• Log P: 1.7396262
• 摩尔折射率: 104.2307 cm^3
• 极化性: 39.722546 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3