(1S,9R)-11-(7-methoxy-4-methylquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 587056
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n12c([C@@H]3CN(c4nc5c(c(n4)C)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N4O2/c1-13-17-7-6-16(27-2)9-18(17)23-21(22-13)24-10-14-8-15(12-24)19-4-3-5-20(26)25(19)11-14/h3-7,9,14-15H,8,10-12H2,1-2H3
• InChIKey: VSZJYSKVGIQKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(7-methoxy-4-methylquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(7-methoxy-4-methylquinazolin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(7-methoxy-4-methylquinazolin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.918542
• LogD (pH = 7.4): 2.0957992
• Log P: 2.0986161
• 摩尔折射率: 106.4647 cm^3
• 极化性: 40.25991 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2