4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 542965
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H25N5O3/c1-22-8-9-23(11-18(22)5-4-14(24)19-7-6-18)17(26)13-10-20-15(12-2-3-12)21-16(13)25/h10,12H,2-9,11H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: LLIIIBCMSDJCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.995299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8348913
• LogD (pH = 7.4): -2.0802975
• Log P: -1.7098256
• 摩尔折射率: 95.203 cm^3
• 极化性: 36.6643 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.11
• LOG S: -1.33
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2