1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 389119
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCc1sccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCCc1cccs1)cccc3
• InChI: InChI=1S/C20H23NO3S/c22-13-20-12-21(19(23)9-3-5-15-6-4-10-25-15)11-17(20)16-7-1-2-8-18(16)24-14-20/h1-2,4,6-8,10,17,22H,3,5,9,11-14H2/t17-,20-/m1/s1
• InChIKey: HYAOHUXKPACEPB-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: [(3aS*,9bS*)-2-[4-(2-thienyl)butanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5003335
• LogD (pH = 7.4): 2.5003338
• Log P: 2.5003338
• 摩尔折射率: 97.9557 cm^3
• 极化性: 38.040085 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5