2-cyclopentyl-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683865
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H34N4O/c1-17(2)21-23-13-18(14-24-21)15-25-11-9-22(10-12-25)8-7-20(27)26(16-22)19-5-3-4-6-19/h13-14,17,19H,3-12,15-16H2,1-2H3
• InChIKey: KUVLJSXMDXWNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 42.155285 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45259395
• LogD (pH = 7.4): 2.2257447
• Log P: 2.9165716
• 摩尔折射率: 108.6661 cm^3

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.66