(2S,4R)-N,N-diethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 794273
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCC(=O)c1ccccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)c1ccccc1)CC
• InChI: InChI=1S/C20H29N3O3/c1-4-23(5-2)20(26)17-13-16(14-22(17)3)21-19(25)12-11-18(24)15-9-7-6-8-10-15/h6-10,16-17H,4-5,11-14H2,1-3H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: OGKYSJITJNKOMG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-[(4-oxo-4-phenylbutanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.912536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.151415
• LogD (pH = 7.4): 0.74350625
• Log P: 0.78330094
• 摩尔折射率: 101.6014 cm^3
• 极化性: 39.379482 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8