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

• ChemBase编号: 401003
• 分子式: C35H44N4O4
• 平均质量: 584.74826
• 单一同位素质量: 584.33625591
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C35H44N4O4/c1-2-17-38-18-14-29(15-19-38)39-24-28(37-23-27-7-6-10-31(20-27)43-30-8-4-3-5-9-30)22-32(39)35(40)36-16-13-26-11-12-33-34(21-26)42-25-41-33/h3-12,20-21,28-29,32,37H,2,13-19,22-25H2,1H3,(H,36,40)/t28-,32-/m0/s1
• InChIKey: YRNPRXIPIRQEBH-IUDBTDONSA-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-phenoxyphenyl)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-phenoxyphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3-phenoxybenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.1436405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8307152
• LogD (pH = 7.4): 0.818666
• Log P: 4.6479053
• 摩尔折射率: 168.5395 cm^3
• 极化性: 66.51532 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.88
• LOG S: -4.51
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 10