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

• ChemBase编号: 780302
• 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)CCOc1ccccc1)C=C3
• Canonical SMILES: FC1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2
• InChI: InChI=1S/C22H25FN2O4/c23-15-7-10-24(11-8-15)20(26)18-17-6-9-22(29-17)14-25(21(27)19(18)22)12-13-28-16-4-2-1-3-5-16/h1-6,9,15,17-19H,7-8,10-14H2/t17-,18?,19?,22-/m0/s1
• InChIKey: ZELZOTYQICIHLZ-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36708
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6491393
• LogD (pH = 7.4): 0.6491395
• Log P: 0.6491395
• 摩尔折射率: 104.1515 cm^3
• 极化性: 40.179905 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: 2.49
• LOG S: -2.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5