2-cyclopentyl-9-(2,6-dimethylpyrimidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522934
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)C1CCCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-15-13-18(23-16(2)22-15)20(27)24-11-9-21(10-12-24)8-7-19(26)25(14-21)17-5-3-4-6-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: TVNMMRLHGIVHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(2,6-dimethylpyrimidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(2,6-dimethylpyrimidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-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): 1.635541
• LogD (pH = 7.4): 1.6356453
• Log P: 1.6356466
• 摩尔折射率: 104.0133 cm^3
• 极化性: 39.726883 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.14
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2