(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 424875
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(ccs1)C)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1sccc1C
• InChI: InChI=1S/C21H28ClN3O2S/c1-15-7-10-28-20(15)12-24-17-11-19(21(26)23-8-9-27-2)25(14-17)13-16-5-3-4-6-18(16)22/h3-7,10,17,19,24H,8-9,11-14H2,1-2H3,(H,23,26)/t17-,19+/m1/s1
• InChIKey: XDWLSVLDPYYWNS-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-N-(2-methoxyethyl)-4-{[(3-methyl-2-thienyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.828618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24600044
• LogD (pH = 7.4): 1.6940782
• Log P: 3.3129592
• 摩尔折射率: 114.8325 cm^3
• 极化性: 44.843033 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.14
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8