3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 608403
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2)cccc3
• InChI: InChI=1S/C22H24N2O4/c1-13-19(20-16(23-13)6-4-7-17(20)26)21(27)24-9-15-14-5-2-3-8-18(14)28-12-22(15,10-24)11-25/h2-3,5,8,15,23,25H,4,6-7,9-12H2,1H3/t15-,22-/m1/s1
• InChIKey: KNPJRCGRALQTTL-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.901918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0695673
• LogD (pH = 7.4): 1.0695556
• Log P: 1.0695677
• 摩尔折射率: 105.8671 cm^3
• 极化性: 39.83098 Å^3
• 极化表面积: 82.63 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2