(2S,4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 478197
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(occ2)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1ccoc1C)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-23(5-2)19(26)16-10-14(11-24(16)12-17-20-7-8-21-17)22-18(25)15-6-9-27-13(15)3/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,25)/t14-,16-/m0/s1
• InChIKey: MPAIAYHJTAAPCS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-(2-methylfuran-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-[(2-methyl-3-furoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.613178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5882082
• LogD (pH = 7.4): 0.050544716
• Log P: 0.077349976
• 摩尔折射率: 102.119 cm^3
• 极化性: 38.66746 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7