(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 790129
• 分子式: C25H32FN3O2S
• 平均质量: 457.6038832
• 单一同位素质量: 457.2199265
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O2S/c1-28-13-11-20(12-14-28)29-17-22(32-21-9-7-19(26)8-10-21)15-23(29)25(30)27-16-18-5-3-4-6-24(18)31-2/h3-10,20,22-23H,11-17H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: NBITXVJNERYKRW-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99062514
• LogD (pH = 7.4): 1.4089082
• Log P: 3.1257827
• 摩尔折射率: 128.8701 cm^3
• 极化性: 50.033974 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6