(2S,4S)-1-[(3-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 793229
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1sccc1)Cc1cc(ccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C19H22N6OS/c1-14-4-2-5-15(8-14)11-24-12-16(25-13-21-22-23-25)9-18(24)19(26)20-10-17-6-3-7-27-17/h2-8,13,16,18H,9-12H2,1H3,(H,20,26)/t16-,18-/m0/s1
• InChIKey: CPRKUTITNXVEDE-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-methylbenzyl)-4-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.920724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84914374
• LogD (pH = 7.4): 2.1720817
• Log P: 2.30148
• 摩尔折射率: 117.8254 cm^3
• 极化性: 39.90832 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6