N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 776428
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N5O3S/c1-19(25(2,23)24)9-6-15(22)21-11-13-4-5-14(21)12-20(10-13)16-17-7-3-8-18-16/h3,7-8,13-14H,4-6,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HCFSMGUTOUVKDG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-methyl-N-{3-oxo-3-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6710447
• LogD (pH = 7.4): -0.6689174
• Log P: -0.66889024
• 摩尔折射率: 95.2402 cm^3
• 极化性: 36.91929 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4