(1S,5R)-N,N-diethyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 551011
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CC
• InChI: InChI=1S/C15H24N4O3S2/c1-3-17(4-2)24(21,22)18-7-12-5-6-14(9-18)19(15(12)20)8-13-10-23-11-16-13/h10-12,14H,3-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: KUYFNAUOJAFLPM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-diethyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-diethyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1S*,5R*)-N,N-diethyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16072062
• LogD (pH = 7.4): -0.16057803
• Log P: -0.16057621
• 摩尔折射率: 92.7691 cm^3
• 极化性: 36.887726 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4