8-cyclopentyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 347761
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCCC1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)12-20-16(22)18(3)15(21)17(20)8-10-19(11-9-17)14-6-4-5-7-14/h13-14H,4-12H2,1-3H3
• InChIKey: NHXNHXFNKPEYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclopentyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclopentyl-1-isobutyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5550447
• LogD (pH = 7.4): -0.34144163
• Log P: 1.85109
• 摩尔折射率: 86.4878 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2