[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 577547
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: n1(ncc(c1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H32N4/c1-15(2)22-13-16(11-19-22)12-20(3)14-17-7-6-10-21-9-5-4-8-18(17)21/h11,13,15,17-18H,4-10,12,14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: RDBSQXTVMWZUHV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1-isopropylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-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: 0
• LogD (pH = 5.5): -2.9399364
• LogD (pH = 7.4): 0.02404273
• Log P: 2.5549824
• 摩尔折射率: 104.654 cm^3
• 极化性: 36.286926 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: 2.82
• LOG S: -2.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5