(1R,5S,6R,7S)-3-methyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 539368
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: [C@H]12[C@@H](C(=O)N3Cc4c([nH]c5c4cccc5)CC3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-23-11-21-8-6-16(27-21)17(18(21)20(23)26)19(25)24-9-7-15-13(10-24)12-4-2-3-5-14(12)22-15/h2-6,8,16-18,22H,7,9-11H2,1H3/t16-,17-,18+,21-/m0/s1
• InChIKey: VHFDSOICCYVBCN-UGNRZPKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-methyl-6-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (1R*,5S*,6R*,7S*)-3-methyl-6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 15.460581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35036173
• LogD (pH = 7.4): 0.3503618
• Log P: 0.3503618
• 摩尔折射率: 100.5637 cm^3
• 极化性: 39.41623 Å^3
• 极化表面积: 65.64 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: 1.79
• LOG S: -3.38
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1