(1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 380388
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: C12C(C(=O)N3CCC(CC3)(F)F)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C21H23F2N3O3/c22-21(23)6-11-25(12-7-21)18(27)16-15-1-5-20(29-15)13-26(19(28)17(16)20)10-4-14-2-8-24-9-3-14/h1-3,5,8-9,15-17H,4,6-7,10-13H2/t15-,16?,17?,20-/m0/s1
• InChIKey: XSLWGEGAVYVFBB-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.379183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54483175
• LogD (pH = 7.4): 0.65938824
• Log P: 0.6611244
• 摩尔折射率: 100.3804 cm^3
• 极化性: 38.388756 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4