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

• ChemBase编号: 770877
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1cccs1
• InChI: InChI=1S/C15H19NO2S/c17-6-5-16(10-13-2-1-7-19-13)15(18)14-9-11-3-4-12(14)8-11/h1-4,7,11-12,14,17H,5-6,8-10H2/t11-,12+,14-/m1/s1
• InChIKey: FIVMYXKLNPXLRL-MBNYWOFBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7816396
• LogD (pH = 7.4): 1.7816404
• Log P: 1.7816404
• 摩尔折射率: 77.0669 cm^3
• 极化性: 29.373222 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.13
• LOG S: -3.04
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5