N-{3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 459610
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: N1(C(=O)CCNS(=O)(=O)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-15(18-11-17-12)10-20-7-13-3-4-14(9-20)21(8-13)16(22)5-6-19-25(2,23)24/h11,13-14,19H,3-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: KCHWJRNKZWVJRU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.319235
• LogD (pH = 7.4): -2.4952116
• Log P: -1.8815877
• 摩尔折射率: 95.2711 cm^3
• 极化性: 37.657776 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.87
• LOG S: -2.46
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5