4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 717418
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc1)N
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-24-9-8-19-10-13-2-5-15(19)12-20(11-13)17(21)14-3-6-16(7-4-14)25(18,22)23/h3-4,6-7,13,15H,2,5,8-12H2,1H3,(H2,18,22,23)/t13-,15-/m1/s1
• InChIKey: AKZRKHMMVSFVAR-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.950714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.361566
• LogD (pH = 7.4): -0.5887666
• Log P: 0.14694819
• 摩尔折射率: 96.0027 cm^3
• 极化性: 37.657677 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.72
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5