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

• ChemBase编号: 758425
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-21(28)26(16-17-5-7-19(29-2)8-6-17)20(27)22(24)9-12-25(13-10-22)15-18-4-3-11-23-14-18/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3
• InChIKey: MRDCHLSFTVQUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-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): -1.3406949
• LogD (pH = 7.4): 0.4335374
• Log P: 1.3256875
• 摩尔折射率: 109.8619 cm^3
• 极化性: 42.441307 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.38
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4