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

• ChemBase编号: 740021
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-17-5-6-19(29-17)16-25-14-9-22(10-15-25)20(27)26(21(28)24(22)2)13-3-4-18-7-11-23-12-8-18/h5-8,11-12H,3-4,9-10,13-16H2,1-2H3
• InChIKey: WDELJCZBYNAPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(5-methyl-2-furyl)methyl]-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.48
• LOG S: -3.81
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.4581509
• LogD (pH = 7.4): 0.41825515
• Log P: 1.4763966
• 摩尔折射率: 110.2953 cm^3
• 极化性: 42.247684 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
• 质子受体: 4
• 质子供体: 0