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

• ChemBase编号: 744238
• 分子式: C36H46N4O4
• 平均质量: 598.77484
• 单一同位素质量: 598.35190597
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C36H46N4O4/c1-2-17-39-18-14-31(15-19-39)40-24-30(38-23-29-9-6-10-32(20-29)42-25-28-7-4-3-5-8-28)22-33(40)36(41)37-16-13-27-11-12-34-35(21-27)44-26-43-34/h3-12,20-21,30-31,33,38H,2,13-19,22-26H2,1H3,(H,37,41)/t30-,33-/m0/s1
• InChIKey: SWSLUTMOHHNZON-DITALETJSA-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-(benzyloxy)phenyl]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-(benzyloxy)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[3-(benzyloxy)benzyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.159237
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7736688
• LogD (pH = 7.4): 0.85638386
• Log P: 4.7144203
• 摩尔折射率: 173.3745 cm^3
• 极化性: 68.297165 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.47
• LOG S: -4.91
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 11