7-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 454987
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12(24)22-8-13-3-5-15(10-22)23(9-13)18(25)14-4-6-16-17(7-14)20-11-21(2)19(16)26/h4,6-7,11,13,15H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: UZLCUFMBXLITMM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10983077
• LogD (pH = 7.4): -0.10949394
• Log P: -0.10948965
• 摩尔折射率: 98.8106 cm^3
• 极化性: 36.02944 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.99
• LOG S: -2.25
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1