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

• ChemBase编号: 443849
• 分子式: C34H44N4O4
• 平均质量: 572.73756
• 单一同位素质量: 572.33625591
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C34H44N4O4/c1-3-16-37-17-13-27(14-18-37)38-22-26(36-21-25-9-11-31(40-2)29-7-5-4-6-28(25)29)20-30(38)34(39)35-15-12-24-8-10-32-33(19-24)42-23-41-32/h4-11,19,26-27,30,36H,3,12-18,20-23H2,1-2H3,(H,35,39)/t26-,30-/m0/s1
• InChIKey: NMKJKXVRSZCODB-YZNIXAGQSA-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-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[(4-methoxy-1-naphthyl)methyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.289284
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5973718
• LogD (pH = 7.4): -0.2562547
• Log P: 3.9794238
• 摩尔折射率: 165.2121 cm^3
• 极化性: 66.22375 Å^3
• 极化表面积: 75.3 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: 7
• 质子供体: 2
• Log P: 4.88
• LOG S: -3.91
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 8