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

• ChemBase编号: 426934
• 分子式: C32H44N4O3
• 平均质量: 532.71676
• 单一同位素质量: 532.34134129
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C32H44N4O3/c1-3-15-35-16-12-28(13-17-35)36-22-27(34-21-24(2)18-25-7-5-4-6-8-25)20-29(36)32(37)33-14-11-26-9-10-30-31(19-26)39-23-38-30/h4-10,18-19,27-29,34H,3,11-17,20-23H2,1-2H3,(H,33,37)/b24-18+/t27-,29-/m0/s1
• InChIKey: SJLROMHVNFMKHA-YAUCXPJVSA-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-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]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-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.319894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4856765
• LogD (pH = 7.4): 0.14793919
• Log P: 4.0008955
• 摩尔折射率: 156.8993 cm^3
• 极化性: 61.55483 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.64
• LOG S: -3.96
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9