(2S,4R)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-(3-methyloxetane-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 336709
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NC(=O)C1(C)COC1
• InChI: InChI=1S/C19H26ClN3O3/c1-3-21-17(24)16-8-15(22-18(25)19(2)11-26-12-19)10-23(16)9-13-4-6-14(20)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H,21,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: RVNMERGFIYGEPX-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.4831705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73656607
• LogD (pH = 7.4): 1.3351591
• Log P: 1.3519306
• 摩尔折射率: 100.4048 cm^3
• 极化性: 39.33957 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.3