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

• ChemBase编号: 525244
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)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)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29N3O6/c1-15-6-7-16(32-15)14-24-10-8-17-21(19(30-2)13-20(27)25(17)12-11-24)22(28)26-9-4-5-18(26)23(29)31-3/h6-7,13,18H,4-5,8-12,14H2,1-3H3/t18-/m0/s1
• InChIKey: ZSRYFUGDODJTSG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{9-methoxy-3-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methyl-2-furyl)methyl]-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): -1.6496592
• LogD (pH = 7.4): -0.18719427
• Log P: 0.008071455
• 摩尔折射率: 119.4795 cm^3
• 极化性: 44.914543 Å^3
• 极化表面积: 92.53 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.33
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4