8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 524896
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C26H28ClN5O2/c1-29-25(34)32(15-11-20-6-3-2-4-7-20)24(33)26(29)12-16-30(17-13-26)19-22-8-5-14-31(22)23-10-9-21(27)18-28-23/h2-10,14,18H,11-13,15-17,19H2,1H3
• InChIKey: NDXJUUKWGALYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-methyl-3-(2-phenylethyl)-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): 1.1140531
• LogD (pH = 7.4): 2.8844504
• Log P: 3.852042
• 摩尔折射率: 142.9019 cm^3
• 极化性: 50.94779 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: 3.4
• LOG S: -5.78
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6