1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 319944
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: [C@]12([C@@H](CN(C(=O)Cc3cc(OC)ccc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25NO4/c1-26-19-7-4-5-16(9-19)10-21(25)23-12-18-13-27-20-8-3-2-6-17(20)11-22(18,14-23)15-24/h2-9,18,24H,10-15H2,1H3/t18-,22-/m0/s1
• InChIKey: JOWDDFGTCFDPTE-AVRDEDQJSA-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]-2-(3-methoxyphenyl)ethan-1-one
• 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]-2-(3-methoxyphenyl)ethanone
• 别名: [(3aS*,10aS*)-2-[(3-methoxyphenyl)acetyl]-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: 15.044794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8708616
• LogD (pH = 7.4): 1.8708618
• Log P: 1.8708618
• 摩尔折射率: 102.8292 cm^3
• 极化性: 40.057095 Å^3
• 极化表面积: 59.0 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: 2.95
• LOG S: -4.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4