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

• ChemBase编号: 606450
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-13-15(11-21-17(22-13)14-3-4-14)18(26)24-10-9-23(2)19(12-24)6-5-16(25)20-8-7-19/h11,14H,3-10,12H2,1-2H3,(H,20,25)
• InChIKey: ZIVNFVLXHLBHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.010128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4126346
• LogD (pH = 7.4): -0.71081966
• Log P: -0.25483382
• 摩尔折射率: 98.9734 cm^3
• 极化性: 37.578663 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2