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

• ChemBase编号: 415005
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: C12C(C(=O)N3CCC(CC3)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
• InChI: InChI=1S/C22H25FN2O4/c1-28-16-4-2-3-14(11-16)12-25-13-22-8-5-17(29-22)18(19(22)21(25)27)20(26)24-9-6-15(23)7-10-24/h2-5,8,11,15,17-19H,6-7,9-10,12-13H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: VECDDYIYDVSALJ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4-fluoropiperidine-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-fluoropiperidine-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-fluoropiperidin-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: 16.35172
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57189155
• LogD (pH = 7.4): 0.5718917
• Log P: 0.5718917
• 摩尔折射率: 104.6751 cm^3
• 极化性: 40.175373 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: 2.19
• LOG S: -2.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4