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

• ChemBase编号: 610135
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: [C@]12([C@@H](CN(C(=O)Cc3cscc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C19H21NO3S/c21-13-19-8-15-3-1-2-4-17(15)23-10-16(19)9-20(12-19)18(22)7-14-5-6-24-11-14/h1-6,11,16,21H,7-10,12-13H2/t16-,19-/m0/s1
• InChIKey: UQLLKSIYWGELLZ-LPHOPBHVSA-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-(thiophen-3-yl)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-(thiophen-3-yl)ethanone
• 别名: [(3aS*,10aS*)-2-(3-thienylacetyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8089749
• LogD (pH = 7.4): 1.808975
• Log P: 1.808975
• 摩尔折射率: 93.4718 cm^3
• 极化性: 36.20047 Å^3
• 极化表面积: 49.77 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: 2.71
• LOG S: -4.02
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3