[(2S,6S)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 650899
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc2OCCOc2cc1C)cccc3
• InChI: InChI=1S/C22H23NO5/c1-14-8-19-20(27-7-6-26-19)9-16(14)21(25)23-10-17-15-4-2-3-5-18(15)28-13-22(17,11-23)12-24/h2-5,8-9,17,24H,6-7,10-13H2,1H3/t17-,22-/m1/s1
• InChIKey: GQHBFWBTDWCCJG-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7447034
• LogD (pH = 7.4): 1.7447035
• Log P: 1.7447035
• 摩尔折射率: 103.657 cm^3
• 极化性: 39.735233 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2