1-(azepan-1-yl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethan-1-one

• ChemBase编号: 687314
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CC(=O)N1CCCCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N1CCCCCC1)ccc(c3)OC
• InChI: InChI=1S/C21H30N2O4/c1-26-16-6-7-17-18-11-22(12-20(25)23-8-4-2-3-5-9-23)13-21(18,14-24)15-27-19(17)10-16/h6-7,10,18,24H,2-5,8-9,11-15H2,1H3/t18-,21-/m1/s1
• InChIKey: FPSGSCXAWYKGHF-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-(2-azepan-1-yl-2-oxoethyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7999326
• LogD (pH = 7.4): 0.6840047
• Log P: 0.89273727
• 摩尔折射率: 103.6231 cm^3
• 极化性: 40.403034 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4