1-{2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-5-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 825138
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@]12Cc3ccccc3OC[C@@H]2CN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO4/c1-15(25)18-7-3-4-8-19(18)21(26)23-11-17-12-27-20-9-5-2-6-16(20)10-22(17,13-23)14-24/h2-9,17,24H,10-14H2,1H3/t17-,22-/m0/s1
• InChIKey: LQQYSXJJVGROTI-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-5-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-5-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.908908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.606015
• LogD (pH = 7.4): 1.6060151
• Log P: 1.6060151
• 摩尔折射率: 102.7174 cm^3
• 极化性: 39.22172 Å^3
• 极化表面积: 66.84 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: 0.93
• LOG S: -2.66
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3