(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,6-difluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 590025
• 分子式: C29H38F2N4O3
• 平均质量: 528.6338264
• 单一同位素质量: 528.29119754
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(F)cccc1F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1c(F)cccc1F
• InChI: InChI=1S/C29H38F2N4O3/c1-2-12-34-13-9-22(10-14-34)35-18-21(33-17-23-24(30)4-3-5-25(23)31)16-26(35)29(36)32-11-8-20-6-7-27-28(15-20)38-19-37-27/h3-7,15,21-22,26,33H,2,8-14,16-19H2,1H3,(H,32,36)/t21-,26-/m0/s1
• InChIKey: HSRMGWQRVVRFKI-LVXARBLLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,6-difluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,6-difluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,6-difluorobenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.2107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.311671
• LogD (pH = 7.4): 0.6573703
• Log P: 3.4330223
• 摩尔折射率: 142.7315 cm^3
• 极化性: 55.509483 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.47
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8