[(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 772180
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(c1)N(C)C)cccc3
• InChI: InChI=1S/C21H24N2O3/c1-22(2)16-7-5-6-15(10-16)20(25)23-11-18-17-8-3-4-9-19(17)26-14-21(18,12-23)13-24/h3-10,18,24H,11-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: LDVRSCSOAMZXQB-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[3-(dimethylamino)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8188992
• LogD (pH = 7.4): 1.826101
• Log P: 1.8261936
• 摩尔折射率: 102.087 cm^3
• 极化性: 38.461647 Å^3
• 极化表面积: 53.01 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: 1.91
• LOG S: -3.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3