1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 651322
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1c(C)nc2c1cccc2)cccc3
• InChI: InChI=1S/C22H23N3O3/c1-15-23-18-7-3-4-8-19(18)25(15)11-21(27)24-10-17-16-6-2-5-9-20(16)28-14-22(17,12-24)13-26/h2-9,17,26H,10-14H2,1H3/t17-,22-/m1/s1
• InChIKey: BAUFGMGVTDCNJG-VGOFRKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5332822
• LogD (pH = 7.4): 1.1510645
• Log P: 1.1715491
• 摩尔折射率: 104.7347 cm^3
• 极化性: 41.775436 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3