1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 418858
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O4/c1-31-15-14-28-23(30)27(18-20-4-3-11-25-16-20)22(29)24(28)9-12-26(13-10-24)17-19-5-7-21(32-2)8-6-19/h3-8,11,16H,9-10,12-15,17-18H2,1-2H3
• InChIKey: PUIZHNGKSGONQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6455327
• LogD (pH = 7.4): 0.18091083
• Log P: 1.2787119
• 摩尔折射率: 120.9054 cm^3
• 极化性: 46.824142 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.05
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6