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

• ChemBase编号: 559902
• 分子式: C16H23N9O2
• 平均质量: 373.41292
• 单一同位素质量: 373.19747102
• SMILES: n1nn(cn1)CCCN1[C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCCn1cnnn1)NC(=O)c1cnccn1
• InChI: InChI=1S/C16H23N9O2/c1-2-18-16(27)14-8-12(21-15(26)13-9-17-4-5-19-13)10-24(14)6-3-7-25-11-20-22-23-25/h4-5,9,11-12,14H,2-3,6-8,10H2,1H3,(H,18,27)(H,21,26)/t12-,14-/m0/s1
• InChIKey: PIHDHNDSVVOFKZ-JSGCOSHPSA-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)propyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[3-(1H-tetrazol-1-yl)propyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.575189
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6941266
• LogD (pH = 7.4): -2.4377325
• Log P: -2.3304584
• 摩尔折射率: 109.6614 cm^3
• 极化性: 36.502464 Å^3
• 极化表面积: 130.82 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: 8
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.71
• 极化表面积: 130.82 Å^2
• 可自由旋转的化学键: 8