(1R,9aR)-1-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 628912
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C1(CC1)(Cn1nccc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H30N4O/c23-18(6-3-11-21-10-2-1-5-16(18)21)14-19-13-17(7-8-17)15-22-12-4-9-20-22/h4,9,12,16,19,23H,1-3,5-8,10-11,13-15H2/t16-,18-/m1/s1
• InChIKey: BNZZUXPVWYQOJE-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.841187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.497243
• LogD (pH = 7.4): -2.2056236
• Log P: 1.2326204
• 摩尔折射率: 102.7327 cm^3
• 极化性: 36.16529 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.07
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6