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

• ChemBase编号: 564965
• 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)C(CC)C)CC)Cc1ncccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C19H28N4O2/c1-4-15(3)21-12-9-19(10-13-21)17(24)22(18(25)23(19)5-2)14-16-8-6-7-11-20-16/h6-8,11,15H,4-5,9-10,12-14H2,1-3H3
• InChIKey: UIZFBWURDJEJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-ethyl-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): -1.893852
• LogD (pH = 7.4): -0.54825085
• Log P: 1.4930708
• 摩尔折射率: 96.7039 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: 1.21
• LOG S: -2.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3