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

• ChemBase编号: 504861
• 分子式: C28H36ClN3O3
• 平均质量: 498.05674
• 单一同位素质量: 497.24451971
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCC1CCCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCC1CCCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H36ClN3O3/c29-23-9-6-22(7-10-23)17-32-18-24(31-16-21-4-2-1-3-5-21)15-25(32)28(33)30-13-12-20-8-11-26-27(14-20)35-19-34-26/h6-11,14,21,24-25,31H,1-5,12-13,15-19H2,(H,30,33)/t24-,25-/m0/s1
• InChIKey: UQXYATMZDHGHIJ-DQEYMECFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.757073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7152715
• LogD (pH = 7.4): 2.249238
• Log P: 4.95981
• 摩尔折射率: 138.1248 cm^3
• 极化性: 54.67044 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.84
• LOG S: -4.73
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9