1,9-dimethyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 384311
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C19H31N5O/c1-5-6-16-13-20-15(2)21-18(16)24-12-11-23(4)19(14-24)8-7-17(25)22(3)10-9-19/h13H,5-12,14H2,1-4H3
• InChIKey: XYWPURFCCVRAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(2-methyl-5-propyl-4-pyrimidinyl)-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): -1.0329375
• LogD (pH = 7.4): 1.1306801
• Log P: 1.9850463
• 摩尔折射率: 101.9929 cm^3
• 极化性: 38.42146 Å^3
• 极化表面积: 52.57 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: 2.09
• LOG S: -3.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3