[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 432987
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: N12[C@@H]([C@H](CN(Cc3ccncc3)CC)CCC1)CCCC2
• Canonical SMILES: CCN(Cc1ccncc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3/c1-2-20(14-16-8-10-19-11-9-16)15-17-6-5-13-21-12-4-3-7-18(17)21/h8-11,17-18H,2-7,12-15H2,1H3/t17-,18+/m0/s1
• InChIKey: ARFIAIXIJQNCSY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7551374
• LogD (pH = 7.4): -0.0816992
• Log P: 2.4928749
• 摩尔折射率: 89.1749 cm^3
• 极化性: 35.000973 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 2.43
• LOG S: -1.06
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5