N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzene-1-sulfonamide

• ChemBase编号: 494545
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H27N3O3S/c1-19-25(23,24)17-8-4-14(5-9-17)6-10-18(22)21-12-15-3-7-16(13-21)20(2)11-15/h4-5,8-9,15-16,19H,3,6-7,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GQNDXJQFFLJMPG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzenesulfonamide
• 别名: N-methyl-4-{3-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.191684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.958675
• LogD (pH = 7.4): -0.21386552
• Log P: 0.7929514
• 摩尔折射率: 98.5083 cm^3
• 极化性: 38.986095 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: 1.4
• LOG S: -3.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4