2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 389996
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)CN1[C@H]2C[C@H](C1)CC2
• Canonical SMILES: CNC(=O)c1c(NC(=O)CN2C[C@H]3C[C@H]2CC3)sc2c1CCCC2
• InChI: InChI=1S/C18H25N3O2S/c1-19-17(23)16-13-4-2-3-5-14(13)24-18(16)20-15(22)10-21-9-11-6-7-12(21)8-11/h11-12H,2-10H2,1H3,(H,19,23)(H,20,22)/t11-,12-/m1/s1
• InChIKey: GTNSNCLURXBAIB-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.193267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6183063
• LogD (pH = 7.4): 3.002804
• Log P: 3.1594758
• 摩尔折射率: 96.5633 cm^3
• 极化性: 36.176453 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4