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

• ChemBase编号: 847008
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1cn[nH]c1)C
• InChI: InChI=1S/C18H27N5O3/c1-21(2)17(25)12-23-15-7-6-14(18(23)26)10-22(11-15)16(24)5-3-4-13-8-19-20-9-13/h8-9,14-15H,3-7,10-12H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: ZREZJYVLXJHGKP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6793565
• LogD (pH = 7.4): -0.67921436
• Log P: -0.67921245
• 摩尔折射率: 97.1155 cm^3
• 极化性: 36.988194 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6