[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 508249
• 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(Cc3cc4c(nc3)cccc4)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1cnc2c(c1)cccc2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3/c1-23(15-17-13-18-7-2-3-9-20(18)22-14-17)16-19-8-6-12-24-11-5-4-10-21(19)24/h2-3,7,9,13-14,19,21H,4-6,8,10-12,15-16H2,1H3/t19-,21+/m0/s1
• InChIKey: MMFPIYZHFWKFHS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(quinolin-3-ylmethyl)amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-(quinolin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.745643
• LogD (pH = 7.4): 0.9610885
• Log P: 3.511394
• 摩尔折射率: 100.5045 cm^3
• 极化性: 40.754253 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: 3.28
• LOG S: -3.35
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4