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

• ChemBase编号: 491708
• 分子式: C35H44N4O3
• 平均质量: 568.74886
• 单一同位素质量: 568.34134129
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C35H44N4O3/c1-2-18-38-19-15-31(16-20-38)39-24-30(37-23-27-8-11-29(12-9-27)28-6-4-3-5-7-28)22-32(39)35(40)36-17-14-26-10-13-33-34(21-26)42-25-41-33/h3-13,21,30-32,37H,2,14-20,22-25H2,1H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: AZCQMOGINAYJQW-CDZUIXILSA-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-phenylphenyl)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-phenylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-biphenylylmethyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.373524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.721847
• LogD (pH = 7.4): 0.83981466
• Log P: 4.7948437
• 摩尔折射率: 167.4349 cm^3
• 极化性: 67.17811 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: 5.67
• LOG S: -4.85
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9