(1S,5R)-3-(pyridine-4-carbonyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 717669
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2)N1CCCC1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O3S/c22-17(15-5-7-18-8-6-15)19-11-14-3-4-16(13-19)21(12-14)25(23,24)20-9-1-2-10-20/h5-8,14,16H,1-4,9-13H2/t14-,16+/m0/s1
• InChIKey: BIHCXHPMIUBCRK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-4-carbonyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridine-4-carbonyl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(1-pyrrolidinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41305038
• LogD (pH = 7.4): -0.41023615
• Log P: -0.41020012
• 摩尔折射率: 94.6257 cm^3
• 极化性: 37.221535 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.69
• LOG S: -1.72
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1