3-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase编号: 498044
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-13-18(14(2)28-24-13)12-25-9-15-7-8-16(11-25)26(10-15)21(27)20-17-5-3-4-6-19(17)22-23-20/h3-6,15-16H,7-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AGRDABQJYHGXDW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 3-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.19431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3953347
• LogD (pH = 7.4): 1.3183067
• Log P: 1.8173062
• 摩尔折射率: 108.2402 cm^3
• 极化性: 41.384533 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.66
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3