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

• ChemBase编号: 411700
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc(on1)C1CCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)C1CCCC1)ccc(c3)OC
• InChI: InChI=1S/C21H27N3O4/c1-26-15-6-7-16-17-9-24(11-21(17,12-25)13-27-18(16)8-15)10-19-22-20(28-23-19)14-4-2-3-5-14/h6-8,14,17,25H,2-5,9-13H2,1H3/t17-,21-/m1/s1
• InChIKey: NIFJOBJBLYWKHA-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-11-methoxy-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)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5480144
• LogD (pH = 7.4): 2.268579
• Log P: 2.292828
• 摩尔折射率: 104.9612 cm^3
• 极化性: 40.15681 Å^3
• 极化表面积: 80.85 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.04
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 5