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

• ChemBase编号: 453714
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-5-19(4)25-14-10-23(11-15-25)21(28)26(22(29)27(23)17-18(2)3)13-7-9-20-8-6-12-24-16-20/h6,8,12,16,18-19H,5,7,9-11,13-15,17H2,1-4H3
• InChIKey: OVEMZPZLQDKVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-isobutyl-3-[3-(3-pyridinyl)propyl]-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): -0.4299696
• LogD (pH = 7.4): 0.989891
• Log P: 3.032324
• 摩尔折射率: 115.5777 cm^3
• 极化性: 45.061874 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6