[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1,5-dimethyl-1H-indazol-3-yl)methyl]amine

• ChemBase编号: 434998
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: n1n(c2c(c1CNC[C@H]1[C@@H]3N(CCC1)CCCC3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC[C@@H]1CCCN3[C@@H]1CCCC3)nn2C
• InChI: InChI=1S/C20H30N4/c1-15-8-9-20-17(12-15)18(22-23(20)2)14-21-13-16-6-5-11-24-10-4-3-7-19(16)24/h8-9,12,16,19,21H,3-7,10-11,13-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: WWJXIRFUHOIOGT-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1,5-dimethyl-1H-indazol-3-yl)methyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1,5-dimethylindazol-3-yl)methyl]amine
• 别名: 1-(1,5-dimethyl-1H-indazol-3-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5332098
• LogD (pH = 7.4): 0.2918207
• Log P: 3.0123227
• 摩尔折射率: 111.0386 cm^3
• 极化性: 40.082012 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 2.93
• LOG S: -3.07
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4