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

• ChemBase编号: 680903
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: C12C(C(=O)N3CCC(CC3)(F)F)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H24F2N2O4/c1-2-25-10-9-22-11-17-4-3-12(26-17)13(14(17)16(22)24)15(23)21-7-5-18(19,20)6-8-21/h3-4,12-14H,2,5-11H2,1H3/t12-,13?,14?,17-/m0/s1
• InChIKey: VETDXZJGXPUVEC-VWLISTAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36691
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17549479
• LogD (pH = 7.4): 0.17549498
• Log P: 0.17549498
• 摩尔折射率: 88.9618 cm^3
• 极化性: 34.16069 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5