(1R,7S)-3-tert-butyl-6-[3-(piperidin-1-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 749037
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(C1)N1CCCCC1)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)24-13-21-8-7-15(27-21)16(17(21)19(24)26)18(25)23-11-14(12-23)22-9-5-4-6-10-22/h7-8,14-17H,4-6,9-13H2,1-3H3/t15-,16?,17?,21-/m0/s1
• InChIKey: CTIJBSVNDVGWCT-IPBYYYPYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-6-[3-(piperidin-1-yl)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-tert-butyl-6-[3-(piperidin-1-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-tert-butyl-7-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.340145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5401053
• LogD (pH = 7.4): 0.1547401
• Log P: 0.607151
• 摩尔折射率: 103.235 cm^3
• 极化性: 40.17211 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3