2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 858055
• 分子式: C13H19N3O3S2
• 平均质量: 329.43826
• 单一同位素质量: 329.08678348
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C13H19N3O3S2/c1-15-9-2-3-10(15)8-16(6-4-9)13(17)12-11(5-7-20-12)21(14,18)19/h5,7,9-10H,2-4,6,8H2,1H3,(H2,14,18,19)/t9-,10+/m0/s1
• InChIKey: SOYSWVZBCPJDRQ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.022828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1211705
• LogD (pH = 7.4): -0.3853531
• Log P: -0.055904835
• 摩尔折射率: 81.7745 cm^3
• 极化性: 32.035492 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 2