3-{[(1r,4r)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexyl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 224773
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: n1(c(=O)c2c(nc1)cccc2)C[C@@H]1CC[C@@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1CC[C@H](CC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-33-24-13-20-11-12-29(16-21(20)14-25(24)34-2)26(31)19-9-7-18(8-10-19)15-30-17-28-23-6-4-3-5-22(23)27(30)32/h3-6,13-14,17-19H,7-12,15-16H2,1-2H3/t18-,19-
• InChIKey: IKCKDSCDPDJOMD-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1r,4r)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexyl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[(1r,4r)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]methyl}quinazolin-4-one

登记号

• PubChem SID: 164280683
• PubChem CID: 52905300

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3737814
• LogD (pH = 7.4): 3.3748605
• Log P: 3.3748744
• 摩尔折射率: 132.2452 cm^3
• 极化性: 49.619576 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds