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

• ChemBase编号: 841850
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-15-18(12-22-16(2)23-15)20(28)26-11-10-24(3)21(14-26)7-6-19(27)25(9-8-21)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: PAIOCJNRNBMKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.92145
• LogD (pH = 7.4): -0.30447772
• Log P: 0.01901531
• 摩尔折射率: 108.4129 cm^3
• 极化性: 41.25227 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3