1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase编号: 703541
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CN(C(C)C)C
• Canonical SMILES: CN(C(C)C)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H29F2N3O/c1-13(2)24(3)12-19(27)26-11-18(15-8-16(22)10-17(23)9-15)21-20(26)14-4-6-25(21)7-5-14/h8-10,13-14,18,20-21H,4-7,11-12H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: QKNSEDLAVRDMQA-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.641692
• LogD (pH = 7.4): 1.417726
• Log P: 2.3043275
• 摩尔折射率: 102.3368 cm^3
• 极化性: 39.357864 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.25
• LOG S: -4.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4