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

• ChemBase编号: 624958
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-15-19(18-5-3-6-18)24-21(23-17)25-12-9-22(10-13-25)8-7-20(27)26(16-22)11-4-14-28-2/h15,18H,3-14,16H2,1-2H3
• InChIKey: YLACDKPOGKYTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1623447
• LogD (pH = 7.4): 2.2204041
• Log P: 2.221198
• 摩尔折射率: 111.3511 cm^3
• 极化性: 42.388992 Å^3

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.88