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

• ChemBase编号: 418512
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)19-13-20(24-17(3)23-19)25-10-8-22(9-11-25)7-6-21(27)26(15-22)14-18-5-4-12-28-18/h13,16,18H,4-12,14-15H2,1-3H3
• InChIKey: DOYAAKNSDBZXNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.870581
• LogD (pH = 7.4): 2.9792566
• Log P: 3.0545535
• 摩尔折射率: 111.2985 cm^3
• 极化性: 42.386284 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4