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

• ChemBase编号: 534484
• 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)Cc1ncccc1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-20(2)10-14-30-25(32)29(18-21-7-6-9-23(17-21)33-3)24(31)26(30)11-15-28(16-12-26)19-22-8-4-5-13-27-22/h4-9,13,17,20H,10-12,14-16,18-19H2,1-3H3
• InChIKey: CHJJXMKMXJYKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(2-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): 1.0951686
• LogD (pH = 7.4): 2.7020173
• Log P: 3.0180774
• 摩尔折射率: 127.7619 cm^3
• 极化性: 49.803757 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: -4.05
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6