methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 727935
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c12c(c(cc(=O)n1CCN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O4/c1-28-21(27)20-17-7-10-22(11-12-24(17)19(26)13-18(20)25)14-15-5-4-9-23-8-3-2-6-16(15)23/h13,15-16,25H,2-12,14H2,1H3/t15-,16+/m0/s1
• InChIKey: QQZCRNGXWFGNQP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-hydroxy-3-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 8.246323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3541665
• LogD (pH = 7.4): -1.4438963
• Log P: -0.5190629
• 摩尔折射率: 109.5711 cm^3
• 极化性: 41.672516 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.77
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4