[(2S,6S)-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 589281
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc2CCCc2cc1OC)cccc3
• InChI: InChI=1S/C23H25NO4/c1-27-21-10-16-6-4-5-15(16)9-18(21)22(26)24-11-19-17-7-2-3-8-20(17)28-14-23(19,12-24)13-25/h2-3,7-10,19,25H,4-6,11-14H2,1H3/t19-,23-/m1/s1
• InChIKey: JFEBBZINZBSADQ-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(6-methoxy-2,3-dihydro-1H-indene-5-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-(6-methoxy-2,3-dihydro-1H-indene-5-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-[(6-methoxy-2,3-dihydro-1H-inden-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5681639
• LogD (pH = 7.4): 2.5681639
• Log P: 2.5681639
• 摩尔折射率: 107.0028 cm^3
• 极化性: 40.802593 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3