(3R,4S)-4-cyclopropyl-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 454899
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C19H20FN3O/c20-15-3-1-2-13(8-15)18-7-6-14(9-22-18)19(24)23-10-16(12-4-5-12)17(21)11-23/h1-3,6-9,12,16-17H,4-5,10-11,21H2/t16-,17+/m1/s1
• InChIKey: YBVQMCULEORWBN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.852236
• LogD (pH = 7.4): 0.15325788
• Log P: 2.1277468
• 摩尔折射率: 90.0337 cm^3
• 极化性: 35.82114 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: 1.16
• LOG S: -2.56
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3