3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 408891
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1ccc(cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N2O3S/c1-10-2-5-13(23(18,21)22)7-14(10)17(20)19-8-15-11-3-4-12(6-11)16(15)9-19/h2,5,7,11-12,15-16H,3-4,6,8-9H2,1H3,(H2,18,21,22)/t11-,12+,15-,16+
• InChIKey: KENZEMPBXHUMRA-HMEQZMJYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6175805
• LogD (pH = 7.4): 1.6169634
• Log P: 1.6175885
• 摩尔折射率: 88.7069 cm^3
• 极化性: 34.614082 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2