methyl 6-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate

• ChemBase编号: 742790
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(cc2c1CN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c(n1C)CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O2/c1-21-18(20(24)25-2)12-15-8-11-22(14-19(15)21)13-16-6-5-10-23-9-4-3-7-17(16)23/h12,16-17H,3-11,13-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RTBZCFCUWDDXDA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxylate
• 别名: methyl 1-methyl-6-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.039399
• LogD (pH = 7.4): 0.5676485
• Log P: 2.5406673
• 摩尔折射率: 101.3286 cm^3
• 极化性: 38.9468 Å^3
• 极化表面积: 37.71 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.84
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4