1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase编号: 838324
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1sc(cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(s1)C)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C18H26N6OS/c1-14-6-7-16(26-14)12-23-11-15(24-13-19-20-21-24)10-17(23)18(25)22-8-4-2-3-5-9-22/h6-7,13,15,17H,2-5,8-12H2,1H3/t15-,17+/m1/s1
• InChIKey: KLJZMFJBGHEXBL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• 别名: 1-[(4R)-1-[(5-methyl-2-thienyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20036124
• LogD (pH = 7.4): 1.8525002
• Log P: 2.2280574
• 摩尔折射率: 114.8676 cm^3
• 极化性: 38.81141 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -1.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4