N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 721602
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12n(nnn1)ccc(c2)C(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H20N6O2S/c23-15(11-3-4-22-14(10-11)18-19-20-22)17-13-2-1-12(9-13)16(24)21-5-7-25-8-6-21/h3-4,10,12-13H,1-2,5-9H2,(H,17,23)/t12-,13+/m0/s1
• InChIKey: RMTRJHCJHABMRO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45626307
• LogD (pH = 7.4): 0.45626333
• Log P: 0.4562636
• 摩尔折射率: 107.7547 cm^3
• 极化性: 35.680763 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.7
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 3