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

• ChemBase编号: 583329
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC1CC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC1CC1)cccc3
• InChI: InChI=1S/C16H21NO2/c18-10-16-9-17(7-12-5-6-12)8-14(16)13-3-1-2-4-15(13)19-11-16/h1-4,12,14,18H,5-11H2/t14-,16-/m1/s1
• InChIKey: DJHKFQWRIFBLEZ-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.866723
• LogD (pH = 7.4): -0.3704405
• Log P: 1.4176582
• 摩尔折射率: 74.6587 cm^3
• 极化性: 29.300343 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.0
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3