1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 577691
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC(=O)c1ccccc1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H25NO4/c25-16-23-12-18-8-4-5-9-21(18)28-14-19(23)13-24(15-23)22(27)11-10-20(26)17-6-2-1-3-7-17/h1-9,19,25H,10-16H2/t19-,23-/m0/s1
• InChIKey: GMJRPBRPKZGPTM-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.7014475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7732947
• LogD (pH = 7.4): 1.7732949
• Log P: 1.7732949
• 摩尔折射率: 106.3545 cm^3
• 极化性: 41.277546 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5