(1R,5R)-6-(cyclopropylmethyl)-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 697775
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: N1(C(=O)Nc2c(C(F)(F)F)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c20-19(21,22)16-3-1-2-4-17(16)23-18(26)25-11-14-7-8-15(12-25)24(10-14)9-13-5-6-13/h1-4,13-15H,5-12H2,(H,23,26)/t14-,15-/m1/s1
• InChIKey: OXBVSYMEGQRNAM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.146046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12679781
• LogD (pH = 7.4): 1.6382669
• Log P: 3.4003942
• 摩尔折射率: 95.1783 cm^3
• 极化性: 35.14361 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.03
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4