(1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 490404
• 分子式: C17H23NOS
• 平均质量: 289.43562
• 单一同位素质量: 289.15003536
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1cscc1
• InChI: InChI=1S/C17H23NOS/c1-2-3-7-18(11-14-6-8-20-12-14)17(19)16-10-13-4-5-15(16)9-13/h4-6,8,12-13,15-16H,2-3,7,9-11H2,1H3/t13-,15+,16+/m1/s1
• InChIKey: MCBGMMPQKQGHBB-KBMXLJTQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-butyl-N-(3-thienylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6632001
• LogD (pH = 7.4): 3.663202
• Log P: 3.663202
• 摩尔折射率: 84.8641 cm^3
• 极化性: 32.422165 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6