(2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 426611
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)C1(C)COC1
• InChI: InChI=1S/C20H29N3O3/c1-3-21-18(24)17-11-16(22-19(25)20(2)13-26-14-20)12-23(17)10-9-15-7-5-4-6-8-15/h4-8,16-17H,3,9-14H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: CTEUNPVWOKZPJA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.308983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60772485
• LogD (pH = 7.4): 0.84628284
• Log P: 1.0365472
• 摩尔折射率: 100.355 cm^3
• 极化性: 39.215546 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7