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

• ChemBase编号: 333368
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCCCC1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H39N3O4/c1-32-19-7-16-29-25(31)28(20-21-10-12-23(33-2)13-11-21)24(30)26(29)14-17-27(18-15-26)22-8-5-3-4-6-9-22/h10-13,22H,3-9,14-20H2,1-2H3
• InChIKey: TXWPGVHDUAQBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cycloheptyl-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cycloheptyl-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cycloheptyl-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -0.39211163
• LogD (pH = 7.4): 0.44185266
• Log P: 3.0757103
• 摩尔折射率: 128.9303 cm^3
• 极化性: 50.28633 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.87
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6