4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 844797
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(CC(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H20N2O3S/c21-17(19-7-11-12(8-19)15-6-5-14(11)23-15)9-20-13-3-1-2-4-16(13)24-10-18(20)22/h1-4,11-12,14-15H,5-10H2/t11-,12+,14+,15-
• InChIKey: UUAQGTSDYIYTFA-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.27499
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24416186
• LogD (pH = 7.4): 0.24416186
• Log P: 0.24416186
• 摩尔折射率: 91.5998 cm^3
• 极化性: 35.680725 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2