1,3-dimethyl-6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 635801
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)20-8-6-19(7-9-20)15-28-12-5-10-25(16-28)11-13-29(17-25)23(31)21-14-22(30)27(4)24(32)26(21)3/h6-9,14,18H,5,10-13,15-17H2,1-4H3
• InChIKey: OHVASZCZYHQTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79370606
• LogD (pH = 7.4): 0.82554364
• Log P: 2.3773618
• 摩尔折射率: 126.2686 cm^3
• 极化性: 47.964375 Å^3
• 极化表面积: 64.17 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: 3.15
• LOG S: -4.51
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3