N,N-dimethyl-2-[(1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 652331
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(nc3)CCC)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-8-24-14(2)16(9-20-24)11-22-10-15-6-7-17(12-22)23(19(15)26)13-18(25)21(3)4/h9,15,17H,5-8,10-13H2,1-4H3/t15-,17+/m0/s1
• InChIKey: VTYNAZQOJMDSQL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.617091
• LogD (pH = 7.4): -0.013841325
• Log P: 0.2974569
• 摩尔折射率: 113.1713 cm^3
• 极化性: 38.939034 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6