[(2S,6S)-11-methoxy-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 410718
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc(no1)COC)CO
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C18H23N3O5/c1-23-8-16-19-17(26-20-16)7-21-6-14-13-4-3-12(24-2)5-15(13)25-11-18(14,9-21)10-22/h3-5,14,22H,6-11H2,1-2H3/t14-,18-/m1/s1
• InChIKey: RUBVMFHJHIQAEF-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.79376096
• LogD (pH = 7.4): 0.414018
• Log P: 0.5075828
• 摩尔折射率: 94.8134 cm^3
• 极化性: 36.175053 Å^3
• 极化表面积: 90.08 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: 8
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.44
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 6