(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 580406
• 分子式: C26H32FN3OS
• 平均质量: 453.6151832
• 单一同位素质量: 453.22501188
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)Sc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C26H32FN3OS/c27-20-6-10-23(11-7-20)32-24-16-25(26(31)28-21-8-9-21)30(18-24)22-12-14-29(15-13-22)17-19-4-2-1-3-5-19/h1-7,10-11,21-22,24-25H,8-9,12-18H2,(H,28,31)/t24-,25+/m1/s1
• InChIKey: VUACKTFLZPDYAA-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-benzyl-4-piperidinyl)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.707467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55793047
• LogD (pH = 7.4): 1.9138172
• Log P: 3.7490184
• 摩尔折射率: 129.6181 cm^3
• 极化性: 50.471684 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7