9-methoxy-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 706102
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-37-26-18-27(34)33-16-15-31(29(35)24-17-23(24)21-8-3-2-4-9-21)14-12-25(33)28(26)30(36)32-13-11-20-7-5-6-10-22(20)19-32/h2-10,18,23-24H,11-17,19H2,1H3/t23-,24+/m0/s1
• InChIKey: XONKTYKTBOGRPF-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.974032
• LogD (pH = 7.4): 1.9740344
• Log P: 1.9740345
• 摩尔折射率: 143.4225 cm^3
• 极化性: 53.98653 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -5.33
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3