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

• ChemBase编号: 861977
• 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)C(N)(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H25F2N3O/c1-19(2,22)18(25)24-10-15(12-7-13(20)9-14(21)8-12)17-16(24)11-3-5-23(17)6-4-11/h7-9,11,15-17H,3-6,10,22H2,1-2H3/t15-,16-,17-/m1/s1
• InChIKey: NNGWHCZSNGFKDH-BRWVUGGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6676984
• LogD (pH = 7.4): 0.28813776
• Log P: 1.7168463
• 摩尔折射率: 92.3073 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2