methyl (2S)-1-(3-{[4-(dimethylamino)phenyl]methyl}-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: 387911
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(N(C)C)cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H34N4O5/c1-27(2)19-9-7-18(8-10-19)17-28-13-11-20-24(22(34-3)16-23(31)29(20)15-14-28)25(32)30-12-5-6-21(30)26(33)35-4/h7-10,16,21H,5-6,11-15,17H2,1-4H3/t21-/m0/s1
• InChIKey: GIODNUADXDSTED-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(3-{[4-(dimethylamino)phenyl]methyl}-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-{[4-(dimethylamino)phenyl]methyl}-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-[4-(dimethylamino)benzyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.232881
• LogD (pH = 7.4): 0.45352268
• Log P: 0.8563073
• 摩尔折射率: 136.3675 cm^3
• 极化性: 51.052895 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.26
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4