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

• ChemBase编号: 622813
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1onc(c1)C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H23N5O4/c1-3-19-18(26)15-8-12(21-17(25)14-5-4-6-20-14)10-23(15)16(24)9-13-7-11(2)22-27-13/h4-7,12,15,20H,3,8-10H2,1-2H3,(H,19,26)(H,21,25)/t12-,15-/m0/s1
• InChIKey: UMYSZFCKTYCWBK-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0450792
• LogD (pH = 7.4): -1.0450746
• Log P: -1.0450743
• 摩尔折射率: 97.4566 cm^3
• 极化性: 36.591637 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.8
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6