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

• ChemBase编号: 728962
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: C12C(C(=O)N3CCC(CC3)(F)F)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C20H21F2N3O3/c21-20(22)5-8-24(9-6-20)17(26)15-14-3-4-19(28-14)12-25(18(27)16(15)19)11-13-2-1-7-23-10-13/h1-4,7,10,14-16H,5-6,8-9,11-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: AKTDLZJLSLFNMW-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.351103
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30019057
• LogD (pH = 7.4): 0.3714536
• Log P: 0.37246323
• 摩尔折射率: 95.6254 cm^3
• 极化性: 36.56518 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.61
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3