[(2S,6S)-11-methoxy-4-(2-methoxyethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 826391
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCOC)CO
• Canonical SMILES: COCCN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C16H23NO4/c1-19-6-5-17-8-14-13-4-3-12(20-2)7-15(13)21-11-16(14,9-17)10-18/h3-4,7,14,18H,5-6,8-11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: FIKZYMYPXXAYMF-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.252357
• LogD (pH = 7.4): -0.47903246
• Log P: 0.4324341
• 摩尔折射率: 80.2234 cm^3
• 极化性: 31.407806 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.08
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5