2-(cyclopropylmethyl)-9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 613251
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-15(2)18-12-19(23-16(3)22-18)24-10-8-21(9-11-24)7-6-20(26)25(14-21)13-17-4-5-17/h12,15,17H,4-11,13-14H2,1-3H3
• InChIKey: CRQPNZZJYLJOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(6-isopropyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(6-isopropyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3037782
• LogD (pH = 7.4): 3.415951
• Log P: 3.4912949
• 摩尔折射率: 104.9858 cm^3
• 极化性: 39.84656 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4