methyl (2S)-1-{3-[2-(cyclohex-1-en-1-yl)acetyl]-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: 388107
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1=CCCCC1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H33N3O6/c1-33-20-16-22(30)27-14-13-26(21(29)15-17-7-4-3-5-8-17)12-10-18(27)23(20)24(31)28-11-6-9-19(28)25(32)34-2/h7,16,19H,3-6,8-15H2,1-2H3/t19-/m0/s1
• InChIKey: PBAPOCZTSZRWIO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[2-(cyclohex-1-en-1-yl)acetyl]-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-(cyclohex-1-en-1-yl)acetyl]-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-(1-cyclohexen-1-ylacetyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14720593
• LogD (pH = 7.4): 0.14720888
• Log P: 0.14720893
• 摩尔折射率: 128.2248 cm^3
• 极化性: 48.28864 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.72
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4