methyl (2S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 851221
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCCO2)cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H31N3O7/c1-33-22-15-23(30)28-11-10-27(16-17-5-6-20-21(14-17)36-13-12-35-20)9-7-18(28)24(22)25(31)29-8-3-4-19(29)26(32)34-2/h5-6,14-15,19H,3-4,7-13,16H2,1-2H3/t19-/m0/s1
• InChIKey: ONSMUCFBTAOZNJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2104344
• LogD (pH = 7.4): 0.12665895
• Log P: 0.26139602
• 摩尔折射率: 132.8963 cm^3
• 极化性: 50.58785 Å^3
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.34
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 4