2-(cyclopropylmethyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 441661
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-16(10-20-13-21-14)18(25)22-8-6-19(7-9-22)5-4-17(24)23(12-19)11-15-2-3-15/h10,13,15H,2-9,11-12H2,1H3
• InChIKey: MVHARGOECYXQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-methylpyrimidin-5-yl)carbonyl]-2,9-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): 0.14419593
• LogD (pH = 7.4): 0.14421839
• Log P: 0.14421867
• 摩尔折射率: 95.2897 cm^3
• 极化性: 36.125214 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: -0.02
• LOG S: -2.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3