[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 659618
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N12[C@@H]([C@H](CN(Cc3cnccc3)CC=C)CCC1)CCCC2
• Canonical SMILES: C=CCN(Cc1cccnc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H29N3/c1-2-11-21(15-17-7-5-10-20-14-17)16-18-8-6-13-22-12-4-3-9-19(18)22/h2,5,7,10,14,18-19H,1,3-4,6,8-9,11-13,15-16H2/t18-,19+/m0/s1
• InChIKey: ZFUZWFIGDZWKND-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4747949
• LogD (pH = 7.4): 0.5260752
• Log P: 2.8673167
• 摩尔折射率: 93.589 cm^3
• 极化性: 36.613346 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.36
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6