(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 578987
• 分子式: C30H39F3N4O3
• 平均质量: 560.6508696
• 单一同位素质量: 560.29742579
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H39F3N4O3/c1-2-12-36-13-9-25(10-14-36)37-19-24(35-18-22-4-3-5-23(15-22)30(31,32)33)17-26(37)29(38)34-11-8-21-6-7-27-28(16-21)40-20-39-27/h3-7,15-16,24-26,35H,2,8-14,17-20H2,1H3,(H,34,38)/t24-,26-/m0/s1
• InChIKey: XLNMLTMZYWZJKK-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propyl-4-piperidinyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.437206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4589956
• LogD (pH = 7.4): 0.17836307
• Log P: 4.025467
• 摩尔折射率: 148.2724 cm^3
• 极化性: 57.1431 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.47
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8