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

• ChemBase编号: 426344
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-20(2)9-13-30-25(32)29(19-21-6-4-8-23(16-21)33-3)24(31)26(30)10-14-28(15-11-26)18-22-7-5-12-27-17-22/h4-8,12,16-17,20H,9-11,13-15,18-19H2,1-3H3
• InChIKey: CYDRCADQVFPWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(3-pyridinylmethyl)-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): 0.30929512
• LogD (pH = 7.4): 2.083805
• Log P: 2.9366057
• 摩尔折射率: 128.2841 cm^3
• 极化性: 49.802917 Å^3
• 极化表面积: 65.98 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: 3.0
• LOG S: -3.8
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6