4-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 856971
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C21H27N3O3/c1-23-13-14-24(15-21(23)9-11-22-12-10-21)20(25)19-8-7-18(27-19)16-3-5-17(26-2)6-4-16/h3-8,22H,9-15H2,1-2H3
• InChIKey: MFWGJCFTEVTXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[5-(4-methoxyphenyl)-2-furoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.522918
• LogD (pH = 7.4): -1.2890078
• Log P: 1.1556866
• 摩尔折射率: 104.8937 cm^3
• 极化性: 41.6713 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3