3-(1H-1,3-benzodiazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propan-1-one

• ChemBase编号: 787951
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: [C@@]12([C@H](CN(C(=O)CCn3cnc4c3cccc4)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCn1cnc2c1cccc2)cccc3
• InChI: InChI=1S/C22H23N3O3/c26-13-22-12-25(11-17(22)16-5-1-4-8-20(16)28-14-22)21(27)9-10-24-15-23-18-6-2-3-7-19(18)24/h1-8,15,17,26H,9-14H2/t17-,22-/m1/s1
• InChIKey: ITVUVHXGUGMTOJ-VGOFRKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9813666
• LogD (pH = 7.4): 1.2791858
• Log P: 1.2854971
• 摩尔折射率: 104.9934 cm^3
• 极化性: 41.855892 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4