1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 379931
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)Cn2nnnc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H19N5O3/c22-10-16-5-12-3-1-2-4-14(12)24-8-13(16)6-20(9-16)15(23)7-21-11-17-18-19-21/h1-4,11,13,22H,5-10H2/t13-,16-/m0/s1
• InChIKey: NYUKMKFKFMJAAO-BBRMVZONSA-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(14),10,12-trien-5-yl]-2-(1H-1,2,3,4-tetrazol-1-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(14),10,12-trien-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3aS*,10aS*)-2-(1H-tetrazol-1-ylacetyl)-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: 15.044792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7517662
• LogD (pH = 7.4): -0.75176615
• Log P: -0.7517661
• 摩尔折射率: 98.6196 cm^3
• 极化性: 32.682545 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3