N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 466407
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)C)C
• InChI: InChI=1S/C20H34N4/c1-15-19(16(2)22(3)21-15)14-24(18-9-10-18)13-17-7-6-12-23-11-5-4-8-20(17)23/h17-18,20H,4-14H2,1-3H3/t17-,20+/m0/s1
• InChIKey: YTKMKRFMJPYBJI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.433734
• LogD (pH = 7.4): 0.32880303
• Log P: 2.5780954
• 摩尔折射率: 112.439 cm^3
• 极化性: 39.0795 Å^3
• 极化表面积: 24.3 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: 2.3
• LOG S: -2.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5