2-[(1S,5R)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 405290
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(c(c3)C#N)C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-15(7-17(8-20)22(13)4)10-23-9-14-5-6-16(11-23)24(19(14)26)12-18(25)21(2)3/h7,14,16H,5-6,9-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: UIHWQPGBXZMYMI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Log P: 0.069923975
• 摩尔折射率: 100.2499 cm^3
• 极化性: 37.993584 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0112677
• LogD (pH = 7.4): -0.33887926

Provided by Chembridge

• Log P: -0.07
• LOG S: -3.32
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0