2-cyclopentyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762184
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H30N4O3/c1-15-22-12-16(20(28)23-15)11-19(27)24-10-4-8-21(13-24)9-7-18(26)25(14-21)17-5-2-3-6-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,28)
• InChIKey: GXUSAGLXOXGVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-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): 0.046237394
• LogD (pH = 7.4): 0.040776227
• Log P: 0.046355624
• 摩尔折射率: 105.0101 cm^3
• 极化性: 40.63571 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: 1.13
• LOG S: -2.98
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3