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

• ChemBase编号: 336691
• 分子式: C27H28ClN3O3
• 平均质量: 477.98252
• 单一同位素质量: 477.18191945
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C)CCc1ccccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C27H28ClN3O3/c1-29-26(33)31(16-13-20-7-3-2-4-8-20)25(32)27(29)14-17-30(18-15-27)19-21-11-12-24(34-21)22-9-5-6-10-23(22)28/h2-12H,13-19H2,1H3
• InChIKey: NBTXIWKANBAQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2458891
• LogD (pH = 7.4): 2.970181
• Log P: 4.22121
• 摩尔折射率: 132.52 cm^3
• 极化性: 52.354992 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -6.05
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6