2-cyclopropyl-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 726104
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H26N4O3/c1-13-20-11-14(18(26)21-13)10-17(25)22-8-6-19(7-9-22)5-4-16(24)23(12-19)15-2-3-15/h11,15H,2-10,12H2,1H3,(H,20,21,26)
• InChIKey: QGHNCVJKMKNRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99880326
• LogD (pH = 7.4): -1.0042685
• Log P: -0.9986892
• 摩尔折射率: 95.9621 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.13
• LOG S: -3.01
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3