4-(furan-3-ylmethyl)-11-(4-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 829754
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC2(OCCN(C2)Cc2cocc2)COCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCOCC2(C1)OCCN(C2)Cc1cocc1
• InChI: InChI=1S/C21H26N2O5/c1-25-19-4-2-18(3-5-19)20(24)23-8-10-27-16-21(15-23)14-22(7-11-28-21)12-17-6-9-26-13-17/h2-6,9,13H,7-8,10-12,14-16H2,1H3
• InChIKey: JNIRVEXFHSELAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-11-(4-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(furan-3-ylmethyl)-11-(4-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(3-furylmethyl)-11-(4-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54374224
• LogD (pH = 7.4): 1.4967588
• Log P: 1.543465
• 摩尔折射率: 104.2469 cm^3
• 极化性: 40.19251 Å^3
• 极化表面积: 64.38 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 4