(2S,4R)-N,N-diethyl-1-propyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide

• ChemBase编号: 645072
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nnn1)ccc(c2)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H27N7O2/c1-4-8-24-12-14(11-15(24)18(27)23(5-2)6-3)19-17(26)13-7-9-25-16(10-13)20-21-22-25/h7,9-10,14-15H,4-6,8,11-12H2,1-3H3,(H,19,26)/t14-,15+/m1/s1
• InChIKey: QPHSVNVDSZKOQN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-propyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-propyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propylpyrrolidin-3-yl}tetrazolo[1,5-a]pyridine-7-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.543963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0409863
• LogD (pH = 7.4): 0.50893444
• Log P: 0.7673907
• 摩尔折射率: 114.9269 cm^3
• 极化性: 38.521038 Å^3
• 极化表面积: 95.73 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: 1
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 7