(1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 553079
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3ncccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CSc1ccccn1
• InChI: InChI=1S/C16H24N4O3S2/c1-18(2)25(22,23)19-9-13-6-7-14(11-19)20(10-13)16(21)12-24-15-5-3-4-8-17-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FELCFOMEWPVPLP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(pyridin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 18.740686
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.087105006
• LogD (pH = 7.4): -0.08429239
• Log P: -0.0842564
• 摩尔折射率: 99.1331 cm^3
• 极化性: 39.381657 Å^3
• 极化表面积: 73.82 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: -0.14
• LOG S: -3.19
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3