8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 451570
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H26ClN3O4/c1-24-20(27)22(26(21(24)28)12-13-29-2)8-10-25(11-9-22)15-18-6-7-19(30-18)16-4-3-5-17(23)14-16/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: ZGQHXTRMXBNRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8104089
• LogD (pH = 7.4): 0.9151608
• Log P: 2.1611004
• 摩尔折射率: 114.1959 cm^3
• 极化性: 45.29808 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.55
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5