(1R,5R)-6-[2-(2H-indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 697549
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-21(2)19(26)22-9-14-7-8-16(12-22)24(10-14)18(25)13-23-11-15-5-3-4-6-17(15)20-23/h3-6,11,14,16H,7-10,12-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MLVPRMMAEQUSFX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2H-indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2H-indazol-2-ylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6527168
• LogD (pH = 7.4): 0.65273225
• Log P: 0.65273243
• 摩尔折射率: 109.3526 cm^3
• 极化性: 38.83888 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2