6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 846197
• 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(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26N4O4/c1-20-14(10-16(25)21(2)18(20)27)17(26)22-9-3-7-19(11-22)8-6-15(24)23(12-19)13-4-5-13/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: KAKYOAZDVTZICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-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): -0.63388854
• LogD (pH = 7.4): -0.6338875
• Log P: -0.6338875
• 摩尔折射率: 98.9029 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 2