(3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 440295
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H23N3O/c18-15-10-20(9-14(15)11-6-7-11)17(21)13-5-1-3-12-4-2-8-19-16(12)13/h1,3,5,11,14-15,19H,2,4,6-10,18H2/t14-,15+/m1/s1
• InChIKey: ASAAEFHNFAPMKI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.351152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2035099
• LogD (pH = 7.4): -0.1976171
• Log P: 1.776877
• 摩尔折射率: 85.3144 cm^3
• 极化性: 31.977068 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 1.71
• LOG S: -2.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2