(3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 855549
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H25N3O/c1-2-5-13-10-20(11-15(13)18)17(21)14-8-12-6-3-4-7-16(12)19-9-14/h8-9,13,15H,2-7,10-11,18H2,1H3/t13-,15-/m0/s1
• InChIKey: XDPUMQNBEFEZAR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-propyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1232594
• LogD (pH = 7.4): -0.08306695
• Log P: 1.8994149
• 摩尔折射率: 83.9661 cm^3
• 极化性: 32.433018 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3