[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[4-(pyrrolidine-1-carbonyl)phenyl]methyl})amine

• ChemBase编号: 595608
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(N1CCCC1)c1ccc(cc1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)CNC[C@@H]1CCCN2[C@@H]1CCCC2)N1CCCC1
• InChI: InChI=1S/C22H33N3O/c26-22(25-13-3-4-14-25)19-10-8-18(9-11-19)16-23-17-20-6-5-15-24-12-2-1-7-21(20)24/h8-11,20-21,23H,1-7,12-17H2/t20-,21+/m0/s1
• InChIKey: BPWIXVIQEYWXPC-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[4-(pyrrolidine-1-carbonyl)phenyl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[4-(pyrrolidine-1-carbonyl)phenyl]methyl})amine
• 别名: 1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8651075
• LogD (pH = 7.4): -0.40826237
• Log P: 2.6744814
• 摩尔折射率: 107.7013 cm^3
• 极化性: 41.65964 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5