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

• ChemBase编号: 739463
• 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)CN(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C19H25F2N3O/c1-22(2)11-16(25)24-10-14(13-4-3-5-15(20)17(13)21)19-18(24)12-6-8-23(19)9-7-12/h3-5,12,14,18-19H,6-11H2,1-2H3/t14-,18-,19-/m1/s1
• InChIKey: KBVXEWRGMNHWNB-NIKGAXFTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(dimethylamino)ethanone
• 别名: 2-[(3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8625417
• LogD (pH = 7.4): 1.0278741
• Log P: 1.5309446
• 摩尔折射率: 93.1694 cm^3
• 极化性: 35.688118 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3