N-{2-[(1R,7S)-6-(4-fluoropiperidine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl}acetamide

• ChemBase编号: 462727
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: C12C(C(=O)N3CCC(CC3)F)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: FC1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCNC(=O)C)O2
• InChI: InChI=1S/C18H24FN3O4/c1-11(23)20-6-9-22-10-18-5-2-13(26-18)14(15(18)17(22)25)16(24)21-7-3-12(19)4-8-21/h2,5,12-15H,3-4,6-10H2,1H3,(H,20,23)/t13-,14?,15?,18-/m0/s1
• InChIKey: WNPCMBALOUSVLP-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,7S)-6-(4-fluoropiperidine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[(1R,7S)-6-(4-fluoropiperidine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• 别名: N-(2-{(3aR*,6S*)-7-[(4-fluoropiperidin-1-yl)carbonyl]-1-oxo-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.362792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9730475
• LogD (pH = 7.4): -1.9730474
• Log P: -1.9730473
• 摩尔折射率: 90.9929 cm^3
• 极化性: 34.900944 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.39
• LOG S: -1.48
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4