[(2S,6S)-11-methoxy-4-[3-(methylsulfanyl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 319625
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCCSC)CO
• Canonical SMILES: CSCCCN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C17H25NO3S/c1-20-13-4-5-14-15-9-18(6-3-7-22-2)10-17(15,11-19)12-21-16(14)8-13/h4-5,8,15,19H,3,6-7,9-12H2,1-2H3/t15-,17-/m1/s1
• InChIKey: UHTJXZWXSZCQIN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[3-(methylsulfanyl)propyl]-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-[3-(methylsulfanyl)propyl]-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-[3-(methylthio)propyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6497252
• LogD (pH = 7.4): -0.0053418945
• Log P: 1.487646
• 摩尔折射率: 91.0172 cm^3
• 极化性: 35.60639 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.48
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6