3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 347591
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CCC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H22N2OS/c1-16(9-13-5-7-19-11-13)15(18)4-6-17-10-12-2-3-14(17)8-12/h5,7,11-12,14H,2-4,6,8-10H2,1H3/t12-,14+/m1/s1
• InChIKey: IPMGOYWIOZLXME-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.583634
• LogD (pH = 7.4): -0.50568634
• Log P: 1.8520633
• 摩尔折射率: 78.6583 cm^3
• 极化性: 30.508905 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5