(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(cyclohexylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 531566
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCC1CCCCC1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCC1CCCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H37N3O3/c1-17(2)27-15-20(26-14-19-6-4-3-5-7-19)13-21(27)24(28)25-11-10-18-8-9-22-23(12-18)30-16-29-22/h8-9,12,17,19-21,26H,3-7,10-11,13-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: XBYNNDNFGCZBPY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(cyclohexylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(cyclohexylmethyl)amino]-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(cyclohexylmethyl)amino]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.400278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.048246067
• LogD (pH = 7.4): 0.6898775
• Log P: 3.404675
• 摩尔折射率: 117.8748 cm^3
• 极化性: 46.90051 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.31
• LOG S: -3.09
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7