6-cyano-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 474933
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: [C@@H]1(NC(=O)c2cnc(C#N)cc2)[C@H](CN(C1)CCC(F)(F)F)C(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-11(2)14-9-24(6-5-17(18,19)20)10-15(14)23-16(25)12-3-4-13(7-21)22-8-12/h3-4,8,11,14-15H,5-6,9-10H2,1-2H3,(H,23,25)/t14-,15+/m1/s1
• InChIKey: YBKAMFWIMRQUFD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.702553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2729548
• LogD (pH = 7.4): 1.4972895
• Log P: 2.171731
• 摩尔折射率: 87.2794 cm^3
• 极化性: 32.609573 Å^3
• 极化表面积: 69.02 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.2
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6