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

• ChemBase编号: 391350
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H29N5O2/c1-28-25(33)31(17-12-21-8-3-2-4-9-21)24(32)26(28)13-18-29(19-14-26)20-22-10-7-16-30(22)23-11-5-6-15-27-23/h2-11,15-16H,12-14,17-20H2,1H3
• InChIKey: HJUFTRXZWJOIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-8-{[1-(2-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): 0.4477929
• LogD (pH = 7.4): 2.2150798
• Log P: 3.2479973
• 摩尔折射率: 138.0971 cm^3
• 极化性: 49.07419 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.95
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6