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

• ChemBase编号: 767183
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1ccccc1Cl)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)28-14-19(27-13-18-5-3-4-6-20(18)25)12-21(28)24(29)26-10-9-17-7-8-22-23(11-17)31-15-30-22/h3-8,11,16,19,21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t19-,21-/m0/s1
• InChIKey: QZARSVYGCRPDCK-FPOVZHCZSA-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-{[(2-chlorophenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2-chlorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-chlorobenzyl)amino]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.677254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5634029
• LogD (pH = 7.4): 2.440138
• Log P: 3.6189096
• 摩尔折射率: 121.5472 cm^3
• 极化性: 48.03934 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: 4.29
• LOG S: -3.01
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7