N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 444187
• 分子式: C16H22N8O3
• 平均质量: 374.39768
• 单一同位素质量: 374.1814866
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)C(=O)CCn1nnnc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1cnnn1)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C16H22N8O3/c1-2-17-16(27)13-8-11(20-15(26)12-4-3-6-18-12)9-24(13)14(25)5-7-23-10-19-21-22-23/h3-4,6,10-11,13,18H,2,5,7-9H2,1H3,(H,17,27)(H,20,26)/t11-,13-/m0/s1
• InChIKey: FXFUNULFIRDDAK-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763368
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0042777
• LogD (pH = 7.4): -2.0042775
• Log P: -2.0042775
• 摩尔折射率: 108.4986 cm^3
• 极化性: 35.80567 Å^3
• 极化表面积: 137.9 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.3
• 极化表面积: 137.9 Å^2
• 可自由旋转的化学键: 7