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

• ChemBase编号: 533119
• 分子式: C30H42N4O3S
• 平均质量: 538.74448
• 单一同位素质量: 538.29776222
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C30H42N4O3S/c1-3-14-33-15-11-25(12-16-33)34-20-24(32-19-23-4-7-26(38-2)8-5-23)18-27(34)30(35)31-13-10-22-6-9-28-29(17-22)37-21-36-28/h4-9,17,24-25,27,32H,3,10-16,18-21H2,1-2H3,(H,31,35)/t24-,27-/m0/s1
• InChIKey: GPQZGRVNIAORCE-IGKIAQTJSA-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-(methylsulfanyl)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-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[4-(methylthio)benzyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.280055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7340498
• LogD (pH = 7.4): -0.15454952
• Log P: 3.7758355
• 摩尔折射率: 155.0576 cm^3
• 极化性: 61.067036 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: 4.35
• LOG S: -3.79
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8