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

• ChemBase编号: 775330
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CCCCC1)cccc3
• InChI: InChI=1S/C18H25NO2/c20-12-18-11-19(14-6-2-1-3-7-14)10-16(18)15-8-4-5-9-17(15)21-13-18/h4-5,8-9,14,16,20H,1-3,6-7,10-13H2/t16-,18-/m1/s1
• InChIKey: RNTYTYOHXTWUGW-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0536833
• LogD (pH = 7.4): -0.5731863
• Log P: 2.4363515
• 摩尔折射率: 83.7309 cm^3
• 极化性: 32.986816 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2