(3R,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 784869
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C16H23N3/c17-14-10-19(9-13(14)11-5-6-11)16-8-7-12-3-1-2-4-15(12)18-16/h7-8,11,13-14H,1-6,9-10,17H2/t13-,14+/m1/s1
• InChIKey: OEYPDIACNZOPMU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7494177
• LogD (pH = 7.4): 0.314005
• Log P: 2.6826484
• 摩尔折射率: 77.9818 cm^3
• 极化性: 30.019163 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.24
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2