1-ethyl-8-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 498680
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-4-23-18(25)22(14-16-7-5-6-10-20-16)17(24)19(23)8-11-21(12-9-19)13-15(2)3/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: ZHDGLYHUWYZTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isobutyl-3-(2-pyridinylmethyl)-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): -1.9623299
• LogD (pH = 7.4): -0.6652221
• Log P: 1.4414686
• 摩尔折射率: 96.7567 cm^3
• 极化性: 37.697483 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3