(1S,9S)-11-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 762518
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)c(ccc5)C)Nc4cc5c(OCO5)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cccc2c1nc(CN1C[C@@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)nc2Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27N5O3/c1-17-4-2-5-21-27(17)30-25(31-28(21)29-20-8-9-23-24(11-20)36-16-35-23)15-32-12-18-10-19(14-32)22-6-3-7-26(34)33(22)13-18/h2-9,11,18-19H,10,12-16H2,1H3,(H,29,30,31)/t18-,19-/m0/s1
• InChIKey: XHSKWNNKTJSCCJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[4-(2H-1,3-benzodioxol-5-ylamino)-8-methylquinazolin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[4-(1,3-benzodioxol-5-ylamino)-8-methyl-2-quinazolinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 16.210772
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6018105
• LogD (pH = 7.4): 3.9299178
• Log P: 4.0608582
• 摩尔折射率: 138.6966 cm^3
• 极化性: 53.169376 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.53
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4