5-[(1S,3R)-3-aminocyclopentanecarbonyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 364169
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(sc2c(c1)CN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)C(=O)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-18(2)16(21)14-8-11-9-19(6-5-13(11)22-14)15(20)10-3-4-12(17)7-10/h8,10,12H,3-7,9,17H2,1-2H3/t10-,12+/m0/s1
• InChIKey: WHXAPHFYJGVHGH-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,3R)-3-aminocyclopentanecarbonyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[(1S,3R)-3-aminocyclopentanecarbonyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.324439
• LogD (pH = 7.4): -1.9201617
• Log P: 0.7000719
• 摩尔折射率: 87.7659 cm^3
• 极化性: 33.3905 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.81
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2