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

• ChemBase编号: 835021
• 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)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)6-10-23-18(25)22(14-16-5-4-9-20-13-16)17(24)19(23)7-11-21(3)12-8-19/h4-5,9,13,15H,6-8,10-12,14H2,1-3H3
• InChIKey: JSELPVNHGLGJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-methyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-methyl-1-(3-methylbutyl)-3-(3-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): -1.6973642
• LogD (pH = 7.4): 0.09054255
• Log P: 1.3698038
• 摩尔折射率: 97.2083 cm^3
• 极化性: 37.696625 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: -2.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4