N-[(3S,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 413004
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]cc2)C1)Cc1onc(c1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)CC)NC(=O)c1c[nH]cc1
• InChI: InChI=1S/C18H25N5O3/c1-3-13-7-15(26-22-13)11-23-10-14(8-16(23)18(25)20-4-2)21-17(24)12-5-6-19-9-12/h5-7,9,14,16,19H,3-4,8,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: RJNTZSJZDZYQLU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4S)-N-ethyl-1-[(3-ethylisoxazol-5-yl)methyl]-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.701329
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1258311
• LogD (pH = 7.4): 0.386049
• Log P: 0.39869934
• 摩尔折射率: 97.8255 cm^3
• 极化性: 36.83992 Å^3
• 极化表面积: 103.26 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: 3
• Log P: -1.08
• LOG S: -2.21
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7