N-{3-oxo-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 594205
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: N1(C(=O)CCNS(=O)(=O)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S2/c1-24(21,22)17-5-4-15(20)19-7-12-2-3-14(19)9-18(6-12)8-13-10-23-11-16-13/h10-12,14,17H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: JLMDQDZPUNNLDX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.2179575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.453838
• LogD (pH = 7.4): -1.1852953
• Log P: -1.0742244
• 摩尔折射率: 92.5335 cm^3
• 极化性: 36.88776 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5