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

• ChemBase编号: 840591
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N5O2/c1-22-9-4-7-18(16(22)25)8-10-23(11-18)15(24)14-12-5-2-3-6-13(12)20-17(19)21-14/h2-11H2,1H3,(H2,19,20,21)
• InChIKey: NCERZFMGFBCOGE-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-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-7-methyl-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): 0.8611727
• LogD (pH = 7.4): 0.86151314
• Log P: 0.8615175
• 摩尔折射率: 95.5398 cm^3
• 极化性: 35.372955 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 1