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

• ChemBase编号: 830130
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C20H31N5O3/c1-4-17-21-13-16(14-22-17)19(27)25-10-9-23(2)20(15-25)6-5-18(26)24(8-7-20)11-12-28-3/h13-14H,4-12,15H2,1-3H3
• InChIKey: DVLFOXOFUHCGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.326546
• LogD (pH = 7.4): -0.7185563
• Log P: -0.40526786
• 摩尔折射率: 107.5498 cm^3
• 极化性: 40.927326 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.94
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5