2-butyl-8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863988
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2C)C2CC2)CCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-3-4-11-25-14-22(10-8-19(25)27)9-5-12-26(15-22)21(28)18-13-23-20(17-6-7-17)24-16(18)2/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: NTAZFBBSSYSFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-2,8-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): 2.096545
• LogD (pH = 7.4): 2.096639
• Log P: 2.0966403
• 摩尔折射率: 109.0909 cm^3
• 极化性: 41.560078 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.25
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5