N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 399470
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H25N3O3S/c1-3-24(22,23)18-15-7-5-14(6-8-15)17(21)20-11-13-4-9-16(12-20)19(2)10-13/h5-8,13,16,18H,3-4,9-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: FMGYXNLTFDUMIS-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethanesulfonamide
• 别名: N-(4-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.248528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.197587
• LogD (pH = 7.4): -0.4353241
• Log P: 0.30127227
• 摩尔折射率: 94.3569 cm^3
• 极化性: 36.967777 Å^3
• 极化表面积: 69.72 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: 0.84
• LOG S: -2.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3