8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 599056
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccc(Cl)cc2)ccc1)C)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C27H27ClN4O3/c1-30-26(34)32(19-21-5-3-13-29-17-21)25(33)27(30)11-14-31(15-12-27)18-20-4-2-6-24(16-20)35-23-9-7-22(28)8-10-23/h2-10,13,16-17H,11-12,14-15,18-19H2,1H3
• InChIKey: VCLBUVSYQMYWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(4-chlorophenoxy)benzyl]-1-methyl-3-(3-pyridinylmethyl)-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): 0.69544226
• LogD (pH = 7.4): 2.5272233
• Log P: 3.5876906
• 摩尔折射率: 134.4443 cm^3
• 极化性: 52.109276 Å^3
• 极化表面积: 65.98 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: 3.91
• LOG S: -5.0
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6