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

• ChemBase编号: 397042
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C12C(C(=O)N3CCC(CC3)F)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: FC1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2
• InChI: InChI=1S/C20H22FN3O3/c21-14-4-8-23(9-5-14)18(25)16-15-3-6-20(27-15)12-24(19(26)17(16)20)11-13-2-1-7-22-10-13/h1-3,6-7,10,14-17H,4-5,8-9,11-12H2/t15-,16?,17?,20-/m0/s1
• InChIKey: ARCDHBTVVKUZEZ-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4-fluoropiperidine-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-fluoropiperidine-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-fluoropiperidin-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: 16.35138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56038207
• LogD (pH = 7.4): -0.48911905
• Log P: -0.4881094
• 摩尔折射率: 96.055 cm^3
• 极化性: 36.770344 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: 0.78
• LOG S: -1.56
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3