4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-propylbenzene-1-sulfonamide

• ChemBase编号: 721943
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)NCCC)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-10-19-25(23,24)17-8-5-15(6-9-17)18(22)21-12-14-4-7-16(21)13-20(2)11-14/h5-6,8-9,14,16,19H,3-4,7,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FORSRFUTCXFCEU-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.906205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4471825
• LogD (pH = 7.4): 0.30876568
• Log P: 1.243482
• 摩尔折射率: 99.1285 cm^3
• 极化性: 38.77371 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4