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

• ChemBase编号: 361769
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H25F2N3O/c1-2-8-22-19(25)24-11-14(13-4-3-5-15(20)16(13)21)18-17(24)12-6-9-23(18)10-7-12/h3-5,12,14,17-18H,2,6-11H2,1H3,(H,22,25)/t14-,17+,18+/m0/s1
• InChIKey: LITOTHBXJYDKOY-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N-propylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7784213
• LogD (pH = 7.4): 2.2236621
• Log P: 2.408907
• 摩尔折射率: 92.5864 cm^3
• 极化性: 35.312405 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3