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

• ChemBase编号: 710916
• 分子式: C29H39FN4O3
• 平均质量: 510.6433632
• 单一同位素质量: 510.30061935
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O3/c1-2-13-33-14-10-25(11-15-33)34-19-24(32-18-22-3-6-23(30)7-4-22)17-26(34)29(35)31-12-9-21-5-8-27-28(16-21)37-20-36-27/h3-8,16,24-26,32H,2,9-15,17-20H2,1H3,(H,31,35)/t24-,26-/m0/s1
• InChIKey: SYOZVWIIBKTKTJ-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]-4-{[(4-fluorophenyl)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-{[(4-fluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-fluorobenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.943344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1871557
• LogD (pH = 7.4): -0.5350788
• Log P: 3.2903204
• 摩尔折射率: 142.5151 cm^3
• 极化性: 55.83017 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: 3.93
• LOG S: -3.37
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8