(1R,5R)-6-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 489302
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(cc(c3)C(=O)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cn1cc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(22)15-7-17(19(4)10-15)11-20-8-14-5-6-16(20)12-21(9-14)25(23,24)18(2)3/h7,10,14,16H,5-6,8-9,11-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: BVFYNEXZRDVQNE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.053498
• LogD (pH = 7.4): -0.20835368
• Log P: -0.17371199
• 摩尔折射率: 98.8483 cm^3
• 极化性: 38.87877 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.82
• LOG S: -1.49
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3