8-benzyl-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 787327
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3/c1-3-27-23(29)26(18-20-10-7-11-21(16-20)30-2)22(28)24(27)12-14-25(15-13-24)17-19-8-5-4-6-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3
• InChIKey: GBJCKEJYDCMEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-1-ethyl-3-(3-methoxybenzyl)-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): -0.18203694
• LogD (pH = 7.4): 1.4960932
• Log P: 2.900168
• 摩尔折射率: 116.7674 cm^3
• 极化性: 45.177227 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4