2-cyclopropyl-8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 665642
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-10-15(2)23(19(27)21-14)11-18(26)22-9-3-7-20(12-22)8-6-17(25)24(13-20)16-4-5-16/h10,16H,3-9,11-13H2,1-2H3
• InChIKey: UWMCQRULTQKHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.222105
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34017482
• LogD (pH = 7.4): -0.3401744
• Log P: -0.3401744
• 摩尔折射率: 102.1906 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 73.29 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: 0.1
• LOG S: -3.31
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3