(1R,2S,3S,4R,5S)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase编号: 665259
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H28N2OS/c1-12-4-7-15(23-12)11-21(9-8-20(2)3)19(22)18-16-13-5-6-14(10-13)17(16)18/h4,7,13-14,16-18H,5-6,8-11H2,1-3H3/t13-,14+,16+,17-,18-
• InChIKey: ITMHPTHNVBSHFE-XYJQFASLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4R,5S)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC传统名: (1R,2S,3S,4R,5S)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• 别名: (1R*,2S*,4R*,5S*)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30967727
• LogD (pH = 7.4): 2.0650735
• Log P: 3.163913
• 摩尔折射率: 95.4274 cm^3
• 极化性: 37.06737 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6