2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 431014
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C22H31N5O2/c23-21-24-17-8-2-1-7-16(17)18(25-21)19(28)27-12-10-22(14-27)9-4-11-26(20(22)29)13-15-5-3-6-15/h15H,1-14H2,(H2,23,24,25)
• InChIKey: IWQDRKARACWNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.915018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0863175
• LogD (pH = 7.4): 2.086659
• Log P: 2.0866635
• 摩尔折射率: 112.0828 cm^3
• 极化性: 41.99201 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.1
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3