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

• ChemBase编号: 569037
• 分子式: C22H24F2N2O4
• 平均质量: 418.4337664
• 单一同位素质量: 418.1704137
• SMILES: C12C(C(=O)N3CCC(CC3)(F)F)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C22H24F2N2O4/c1-29-15-4-2-3-14(11-15)12-26-13-21-6-5-16(30-21)17(18(21)20(26)28)19(27)25-9-7-22(23,24)8-10-25/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: HXALIHHKUNBRRO-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.351442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4324642
• LogD (pH = 7.4): 1.4324644
• Log P: 1.4324644
• 摩尔折射率: 104.2455 cm^3
• 极化性: 39.96035 Å^3
• 极化表面积: 59.08 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: 2.03
• LOG S: -2.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4