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

• ChemBase编号: 529752
• 分子式: C32H46N4O4
• 平均质量: 550.73204
• 单一同位素质量: 550.35190597
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C32H46N4O4/c1-5-14-35-15-11-27(12-16-35)36-20-26(34-19-25-7-9-29(38-4)23(3)22(25)2)18-28(36)32(37)33-13-10-24-6-8-30-31(17-24)40-21-39-30/h6-9,17,26-28,34H,5,10-16,18-21H2,1-4H3,(H,33,37)/t26-,28-/m0/s1
• InChIKey: CFRIBHUAEVOHAL-XCZPVHLTSA-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-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.261532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5163813
• LogD (pH = 7.4): -0.0011191658
• Log P: 4.01679
• 摩尔折射率: 158.8443 cm^3
• 极化性: 62.227055 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: 4.6
• LOG S: -3.65
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 8