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

• ChemBase编号: 846903
• 分子式: C29H42N4O3
• 平均质量: 494.66878
• 单一同位素质量: 494.32569122
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C29H42N4O3/c1-22(2)11-19-33-28(35)32(17-5-6-25-9-15-30-16-10-25)27(34)29(33)13-20-31(21-14-29)18-12-23(3)26-8-7-24(4)36-26/h7-10,15-16,22-23H,5-6,11-14,17-21H2,1-4H3
• InChIKey: QPGRCARCVOZWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[3-(5-methyl-2-furyl)butyl]-3-[3-(4-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): 0.67761266
• LogD (pH = 7.4): 2.3511138
• Log P: 4.02961
• 摩尔折射率: 142.6991 cm^3
• 极化性: 55.05144 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.5
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 10