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

• ChemBase编号: 565619
• 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)NCc1cc(F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)F
• InChI: InChI=1S/C29H39FN4O3/c1-2-12-33-13-9-25(10-14-33)34-19-24(32-18-22-4-3-5-23(30)15-22)17-26(34)29(35)31-11-8-21-6-7-27-28(16-21)37-20-36-27/h3-7,15-16,24-26,32H,2,8-14,17-20H2,1H3,(H,31,35)/t24-,26-/m0/s1
• InChIKey: KMYDWQGXAFCORB-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-{[(3-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-{[(3-fluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3-fluorobenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.7602415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.162448
• LogD (pH = 7.4): -0.4662593
• Log P: 3.2903204
• 摩尔折射率: 142.5151 cm^3
• 极化性: 55.830154 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