(1S,4R)-4,7,7-trimethyl-1-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 319913
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)N1Cc2c([nH]c3c2cccc3C)CC1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C22H26N2O3/c1-13-6-5-7-14-15-12-24(11-8-16(15)23-17(13)14)18(25)22-10-9-21(4,19(26)27-22)20(22,2)3/h5-7,23H,8-12H2,1-4H3/t21-,22+/m0/s1
• InChIKey: HQBMXARZFDFMCO-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-4,7,7-trimethyl-1-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-4,7,7-trimethyl-1-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4R*)-4,7,7-trimethyl-1-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.870099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.436713
• LogD (pH = 7.4): 3.436713
• Log P: 3.436713
• 摩尔折射率: 102.5707 cm^3
• 极化性: 41.015602 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.33
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1