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

• ChemBase编号: 847099
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C12C(C(=O)N3CC(C3)Oc3cnccc3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CC(C1)Oc1cccnc1)CC
• InChI: InChI=1S/C23H29N3O4/c1-3-15(4-2)11-26-14-23-8-7-18(30-23)19(20(23)22(26)28)21(27)25-12-17(13-25)29-16-6-5-9-24-10-16/h5-10,15,17-20H,3-4,11-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: FWSMPZAHOMPPEE-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-6-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2-ethylbutyl)-6-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2-ethylbutyl)-7-{[3-(pyridin-3-yloxy)azetidin-1-yl]carbonyl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.37269
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1768987
• LogD (pH = 7.4): 1.2430681
• Log P: 1.2439983
• 摩尔折射率: 110.6098 cm^3
• 极化性: 43.236153 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.69
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7