N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase编号: 627062
• 分子式: C22H30N2
• 平均质量: 322.487
• 单一同位素质量: 322.24089897
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)CN(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H30N2/c1-2-8-19(9-3-1)10-6-17-24(21-13-14-21)18-20-11-7-16-23-15-5-4-12-22(20)23/h1-3,8-9,20-22H,4-5,7,11-18H2/t20-,22+/m0/s1
• InChIKey: ZIJVFHDHQOFJFA-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.88163817
• LogD (pH = 7.4): 2.1361916
• Log P: 4.293148
• 摩尔折射率: 99.4263 cm^3
• 极化性: 39.621803 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.54
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6