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

• ChemBase编号: 534328
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)c2ccncc2)[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)c1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-19(2)16(22)12-20-9-13-3-4-15(11-20)21(10-13)17(23)14-5-7-18-8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: MAHUTRDEGOSVFX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: 2-[(1S*,5R*)-6-isonicotinoyl-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): -1.9917691
• LogD (pH = 7.4): -0.5782654
• Log P: -0.41083562
• 摩尔折射率: 88.3446 cm^3
• 极化性: 33.80886 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.16
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3