[(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 733909
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(2)19-9-7-16(8-10-19)21(26)24-12-18-13-27-20-6-4-3-5-17(20)11-22(18,14-24)15-25/h3-10,18,25H,11-15H2,1-2H3/t18-,22-/m0/s1
• InChIKey: FQFDZPOXBMBRPC-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[4-(dimethylamino)benzoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1524289
• LogD (pH = 7.4): 2.156361
• Log P: 2.1564114
• 摩尔折射率: 106.7432 cm^3
• 极化性: 40.30243 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: 2.45
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3