3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 732014
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C26H29N5O3/c1-28-25(33)31(18-20-7-9-23(34-2)10-8-20)24(32)26(28)11-15-29(16-12-26)19-22-6-4-14-30(22)21-5-3-13-27-17-21/h3-10,13-14,17H,11-12,15-16,18-19H2,1-2H3
• InChIKey: XCSTVWBHGSJXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.7282826
• LogD (pH = 7.4): 1.1464605
• Log P: 2.2072072
• 摩尔折射率: 139.4918 cm^3
• 极化性: 50.42035 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5