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

• ChemBase编号: 512872
• 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)NCc1c(F)cccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccccc1F
• InChI: InChI=1S/C29H39FN4O3/c1-2-13-33-14-10-24(11-15-33)34-19-23(32-18-22-5-3-4-6-25(22)30)17-26(34)29(35)31-12-9-21-7-8-27-28(16-21)37-20-36-27/h3-8,16,23-24,26,32H,2,9-15,17-20H2,1H3,(H,31,35)/t23-,26-/m0/s1
• InChIKey: DBVAQHHEYXULHC-OZXSUGGESA-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-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-{[(2-fluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-fluorobenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.760421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9357076
• LogD (pH = 7.4): -0.027246151
• Log P: 3.2903204
• 摩尔折射率: 142.5151 cm^3
• 极化性: 55.83002 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: -3.22
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8