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

• ChemBase编号: 442484
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12C(C(=O)N3CCCCC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c25-19(23-11-2-1-3-12-23)17-16-4-8-21(27-16)14-24(20(26)18(17)21)13-7-15-5-9-22-10-6-15/h4-6,8-10,16-18H,1-3,7,11-14H2/t16-,17?,18?,21-/m0/s1
• InChIKey: OMZPVQQQKDZKIY-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(piperidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(piperidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(piperidin-1-ylcarbonyl)-2-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.379751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32547387
• LogD (pH = 7.4): 0.4400304
• Log P: 0.44176656
• 摩尔折射率: 100.9198 cm^3
• 极化性: 38.862007 Å^3
• 极化表面积: 62.74 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: 1.68
• LOG S: -2.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4