[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 549787
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N12[C@@H]([C@H](CN(Cc3c4c(cncc4)ccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3/c1-23(15-18-7-4-6-17-14-22-11-10-20(17)18)16-19-8-5-13-24-12-3-2-9-21(19)24/h4,6-7,10-11,14,19,21H,2-3,5,8-9,12-13,15-16H2,1H3/t19-,21+/m0/s1
• InChIKey: JJOPFNIZMMCFON-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine
• 别名: (isoquinolin-5-ylmethyl)methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4473684
• LogD (pH = 7.4): 0.039345074
• Log P: 3.1255438
• 摩尔折射率: 100.8765 cm^3
• 极化性: 40.748825 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.17
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4