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

• ChemBase编号: 395368
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC[C@@H]2CCCN3[C@@H]2CCCC3)CC1
• InChI: InChI=1S/C20H34N4/c1-16-12-17(2)24(22-16)15-20(8-9-20)14-21-13-18-6-5-11-23-10-4-3-7-19(18)23/h12,18-19,21H,3-11,13-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: SCJNPZRMYBFYPP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amine
• 别名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.256908
• LogD (pH = 7.4): -1.2476468
• Log P: 2.3746397
• 摩尔折射率: 111.232 cm^3
• 极化性: 39.083363 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 2.54
• LOG S: -2.77
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6