6-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 572241
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC3(C2)CCCN(C3=O)CC2CC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26N4O4/c1-20-14(10-15(24)21(2)18(20)27)16(25)23-9-7-19(12-23)6-3-8-22(17(19)26)11-13-4-5-13/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: JLVQKBUJJDYNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4074182
• LogD (pH = 7.4): -0.40741655
• Log P: -0.40741652
• 摩尔折射率: 99.2385 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 81.24 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: 0.47
• LOG S: -2.33
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 3