(1R,2R,4R)-N-(isoquinolin-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 709031
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H20N2O/c1-21(19(22)18-10-13-5-6-14(18)9-13)12-16-4-2-3-15-11-20-8-7-17(15)16/h2-8,11,13-14,18H,9-10,12H2,1H3/t13-,14+,18-/m1/s1
• InChIKey: OSTXKVKJOROAPH-QWQRMKEZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-(isoquinolin-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-(isoquinolin-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-(5-isoquinolinylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2210822
• LogD (pH = 7.4): 2.3290462
• Log P: 2.3306653
• 摩尔折射率: 88.178 cm^3
• 极化性: 34.907764 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.36
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3