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

• ChemBase编号: 654994
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)C)Cc1cnccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O3/c1-17(20-7-6-18(2)30-20)8-12-26-13-9-23(10-14-26)21(28)27(22(29)25(23)3)16-19-5-4-11-24-15-19/h4-7,11,15,17H,8-10,12-14,16H2,1-3H3
• InChIKey: YAXKFUWGMNAOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[3-(5-methyl-2-furyl)butyl]-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): -1.6341996
• LogD (pH = 7.4): -0.01937447
• Log P: 1.685462
• 摩尔折射率: 114.9209 cm^3
• 极化性: 44.010693 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.05
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6