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

• ChemBase编号: 832873
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(Cc2cn(c(c2)C#N)CC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N5O/c1-4-23-11-16(7-18(23)8-20)12-24-10-15-5-6-17(24)13-22(9-15)14-19(25)21(2)3/h7,11,15,17H,4-6,9-10,12-14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: SZMBVTHQWGDQOQ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0403614
• LogD (pH = 7.4): -0.25365257
• Log P: 0.8867066
• 摩尔折射率: 100.1756 cm^3
• 极化性: 38.371124 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.4
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 5