2-butyl-8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567929
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCCC)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: CCCCN1CC2(CCCN(C2)c2ncnc3c2CCC3)CCC1=O
• InChI: InChI=1S/C20H30N4O/c1-2-3-11-23-13-20(10-8-18(23)25)9-5-12-24(14-20)19-16-6-4-7-17(16)21-15-22-19/h15H,2-14H2,1H3
• InChIKey: IBNUWTKDTUMKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-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): 2.6772847
• LogD (pH = 7.4): 2.9921753
• Log P: 2.9981883
• 摩尔折射率: 100.8035 cm^3
• 极化性: 38.005714 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4