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

• ChemBase编号: 631249
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H21NO4S/c1-13(23)17-6-7-18(26-17)19(24)21-9-15-10-25-16-5-3-2-4-14(16)8-20(15,11-21)12-22/h2-7,15,22H,8-12H2,1H3/t15-,20-/m0/s1
• InChIKey: AISCBEZIAHBYDE-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.651336
• LogD (pH = 7.4): 1.6513358
• Log P: 1.651336
• 摩尔折射率: 99.3914 cm^3
• 极化性: 37.94268 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: 1.98
• LOG S: -3.6
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3