2-cyclopentyl-9-(6-ethyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 627877
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(nc(c1)CC)C)CC2)C1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-3-17-14-19(23-16(2)22-17)24-12-10-21(11-13-24)9-8-20(26)25(15-21)18-6-4-5-7-18/h14,18H,3-13,15H2,1-2H3
• InChIKey: LCJPSBGPGFEBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(6-ethyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(6-ethyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(6-ethyl-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): 2.1414113
• LogD (pH = 7.4): 3.370393
• Log P: 3.4774363
• 摩尔折射率: 104.8825 cm^3
• 极化性: 39.84707 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3