9-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 768640
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nc(nc(c1)CC)C
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H33N5O/c1-4-18-13-19(23-16(2)22-18)26-12-11-24(3)21(15-26)8-7-20(27)25(10-9-21)14-17-5-6-17/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: WXLSGGQXQNUHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-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): -1.347268
• LogD (pH = 7.4): 1.3554164
• Log P: 2.2479181
• 摩尔折射率: 108.9101 cm^3
• 极化性: 41.374546 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4