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

• ChemBase编号: 453205
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1cccnc1)C)C
• InChI: InChI=1S/C22H29N5O2/c1-17(2)15-27-20(28)22(24(3)21(27)29)8-12-25(13-9-22)16-19-7-5-11-26(19)18-6-4-10-23-14-18/h4-7,10-11,14,17H,8-9,12-13,15-16H2,1-3H3
• InChIKey: ASOOBAHJJFUKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0507814
• LogD (pH = 7.4): 0.8239617
• Log P: 1.8847085
• 摩尔折射率: 122.1602 cm^3
• 极化性: 43.835854 Å^3
• 极化表面积: 61.68 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: 2.02
• LOG S: -3.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4