[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 432545
• 分子式: C20H28FN3
• 平均质量: 329.4548232
• 单一同位素质量: 329.22672613
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28FN3/c1-23(13-15-5-4-10-24-9-3-2-6-20(15)24)14-18-12-16-11-17(21)7-8-19(16)22-18/h7-8,11-12,15,20,22H,2-6,9-10,13-14H2,1H3/t15-,20+/m0/s1
• InChIKey: SLBQLKSKWYPRKM-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.733721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7678491
• LogD (pH = 7.4): 0.9122026
• Log P: 3.5152044
• 摩尔折射率: 97.7636 cm^3
• 极化性: 38.89847 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.75
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4