4-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase编号: 439230
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCCN
• Canonical SMILES: NCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H25F2N3O/c20-14-8-13(9-15(21)10-14)16-11-24(17(25)2-1-5-22)18-12-3-6-23(7-4-12)19(16)18/h8-10,12,16,18-19H,1-7,11,22H2/t16-,18+,19+/m0/s1
• InChIKey: LMJQJKNOLCSGNW-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• IUPAC传统名: 4-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• 别名: 4-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-oxobutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.461646
• LogD (pH = 7.4): -1.4226272
• Log P: 1.2409902
• 摩尔折射率: 92.5545 cm^3
• 极化性: 35.690334 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.48
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4