2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 510140
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)C2
• Canonical SMILES: COc1cc2c3CN(CCc3[nH]c2cc1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H22N2O2/c1-24-14-4-5-18-16(10-14)17-11-22(7-6-19(17)21-18)20(23)15-9-12-2-3-13(15)8-12/h2-5,10,12-13,15,21H,6-9,11H2,1H3/t12-,13+,15-/m1/s1
• InChIKey: VZBRKJDJXWJGBV-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.231139
• LogD (pH = 7.4): 2.23114
• Log P: 2.23114
• 摩尔折射率: 94.7319 cm^3
• 极化性: 37.09311 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2