(2R,3S,6R)-3-(3,5-difluorophenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 429359
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: N1(C(=O)NC(C)C)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CC(NC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H25F2N3O/c1-11(2)22-19(25)24-10-16(13-7-14(20)9-15(21)8-13)18-17(24)12-3-5-23(18)6-4-12/h7-9,11-12,16-18H,3-6,10H2,1-2H3,(H,22,25)/t16-,17-,18-/m1/s1
• InChIKey: SJXXAPMCDTZDEO-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N-isopropyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-N-isopropyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6451096
• LogD (pH = 7.4): 2.1076484
• Log P: 2.3029597
• 摩尔折射率: 92.4812 cm^3
• 极化性: 35.31461 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2