2-[(1S,5R)-6-(1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 416069
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-22(2)17(25)12-23-9-13-7-8-14(11-23)24(10-13)19(26)18-15-5-3-4-6-16(15)20-21-18/h3-6,13-14H,7-12H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: VHGNCHQCXIPWSV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.193186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1222467
• LogD (pH = 7.4): 0.32710654
• Log P: 0.515749
• 摩尔折射率: 100.1446 cm^3
• 极化性: 39.018715 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -0.11
• LOG S: -3.01
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3