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

• ChemBase编号: 656816
• 分子式: C25H26ClN5O2
• 平均质量: 463.95924
• 单一同位素质量: 463.17750278
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)C)Cc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C25H26ClN5O2/c1-28-24(33)31(17-19-6-3-2-4-7-19)23(32)25(28)11-14-29(15-12-25)18-21-8-5-13-30(21)22-10-9-20(26)16-27-22/h2-10,13,16H,11-12,14-15,17-18H2,1H3
• InChIKey: LMJUYLBASWCUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-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): 0.825392
• LogD (pH = 7.4): 2.5957894
• Log P: 3.5633807
• 摩尔折射率: 138.1469 cm^3
• 极化性: 49.106503 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: 3.07
• LOG S: -5.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5