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

• ChemBase编号: 494918
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc1)N
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H27N3O3S/c1-14(2)9-10-21-11-15-3-6-17(21)13-22(12-15)19(23)16-4-7-18(8-5-16)26(20,24)25/h4-5,7-9,15,17H,3,6,10-13H2,1-2H3,(H2,20,24,25)/t15-,17-/m1/s1
• InChIKey: DIFPCAWLFNTXID-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.952348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0297675
• LogD (pH = 7.4): 0.74249244
• Log P: 1.5427332
• 摩尔折射率: 104.0774 cm^3
• 极化性: 40.366955 Å^3
• 极化表面积: 83.71 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: 1.53
• LOG S: -3.26
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4