N,N-dimethyl-2-[(1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 553074
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H25N5O2/c1-12-15(6-18-11-19-12)17(24)22-8-13-4-5-14(22)9-21(7-13)10-16(23)20(2)3/h6,11,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: QYJYSMRAFRSFRZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(4-methylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.640908
• LogD (pH = 7.4): -1.1797678
• Log P: -0.9853034
• 摩尔折射率: 91.7573 cm^3
• 极化性: 34.703518 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3