2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 588756
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O3S2/c19-15(8-17-23(20,21)16-2-1-7-22-16)18-9-13-11-3-4-12(6-5-11)14(13)10-18/h1-2,7,11-14,17H,3-6,8-10H2/t11-,12+,13-,14+
• InChIKey: NWGUEWLEUMCINZ-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5390443
• LogD (pH = 7.4): 1.5232579
• Log P: 1.5392503
• 摩尔折射率: 88.2575 cm^3
• 极化性: 35.476395 Å^3
• 极化表面积: 66.48 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: 2.62
• LOG S: -4.02
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3