8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 623780
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C28H40N4O3/c1-21(2)20-32-27(34)31(15-6-8-24-7-5-14-29-19-24)26(33)28(32)12-17-30(18-13-28)16-11-22(3)25-10-9-23(4)35-25/h5,7,9-10,14,19,21-22H,6,8,11-13,15-18,20H2,1-4H3
• InChIKey: MXRYLGQIYKSYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[3-(5-methyl-2-furyl)butyl]-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): 0.33524266
• LogD (pH = 7.4): 1.9849113
• Log P: 3.662995
• 摩尔折射率: 138.0211 cm^3
• 极化性: 53.210682 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.75
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 9