[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 539917
• 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(CCc3ncccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCc1ccccn1
• InChI: InChI=1S/C18H29N3/c1-20(14-10-17-8-2-4-11-19-17)15-16-7-6-13-21-12-5-3-9-18(16)21/h2,4,8,11,16,18H,3,5-7,9-10,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VVVHXTSAYOLNAD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8818228
• LogD (pH = 7.4): -0.20211804
• Log P: 2.4545517
• 摩尔折射率: 88.6035 cm^3
• 极化性: 34.925293 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: 2.66
• LOG S: -1.26
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5