8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 368121
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)C)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(C)cc(c1)C)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-21-16-22(2)18-24(17-21)20-29-12-8-27(9-13-29)25(32)30(26(33)31(27)14-15-34-3)11-5-7-23-6-4-10-28-19-23/h4,6,10,16-19H,5,7-9,11-15,20H2,1-3H3
• InChIKey: WLHSVSCDMVACJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-dimethylbenzyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09640546
• LogD (pH = 7.4): 1.588606
• Log P: 3.196456
• 摩尔折射率: 133.8806 cm^3
• 极化性: 51.508884 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8