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

• ChemBase编号: 490258
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-21-11-16(19(27)22-14)10-18(26)23-8-6-20(7-9-23)5-4-17(25)24(13-20)12-15-2-3-15/h11,15H,2-10,12-13H2,1H3,(H,21,22,27)
• InChIKey: GVLBXLWFGBAPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-9-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): -0.68379074
• LogD (pH = 7.4): -0.6892558
• Log P: -0.6836764
• 摩尔折射率: 100.6929 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4