(3R,4S)-4-phenyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 484968
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)c1ncc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]([C@H](C1)N)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O/c22-19-15-25(14-18(19)16-7-3-1-4-8-16)20-10-9-17(13-23-20)21(26)24-11-5-2-6-12-24/h1,3-4,7-10,13,18-19H,2,5-6,11-12,14-15,22H2/t18-,19+/m1/s1
• InChIKey: CUUYLGGFRJKYFL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-phenyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-phenyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-phenyl-1-[5-(piperidin-1-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6284204
• LogD (pH = 7.4): 0.23630965
• Log P: 2.370779
• 摩尔折射率: 104.6848 cm^3
• 极化性: 39.562252 Å^3
• 极化表面积: 62.46 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: 1.56
• LOG S: -3.09
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3