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

• ChemBase编号: 414320
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(ccc1)C)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)c1cccc(c1)C
• InChI: InChI=1S/C25H29N3O6/c1-16-6-4-7-17(14-16)23(30)26-11-9-18-22(20(33-2)15-21(29)27(18)13-12-26)24(31)28-10-5-8-19(28)25(32)34-3/h4,6-7,14-15,19H,5,8-13H2,1-3H3/t19-/m0/s1
• InChIKey: IIPHEDNPGSQREI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[9-methoxy-3-(3-methylbenzoyl)-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-[9-methoxy-3-(3-methylbenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-3-(3-methylbenzoyl)-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): 0.6182779
• LogD (pH = 7.4): 0.61828053
• Log P: 0.61828053
• 摩尔折射率: 127.3092 cm^3
• 极化性: 47.50742 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.96
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3