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

• ChemBase编号: 504992
• 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(Cc1oc(cc1)CC)CC2)C)CCCc1ccncc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C23H30N4O3/c1-3-19-6-7-20(30-19)17-26-15-10-23(11-16-26)21(28)27(22(29)25(23)2)14-4-5-18-8-12-24-13-9-18/h6-9,12-13H,3-5,10-11,14-17H2,1-2H3
• InChIKey: YCDPUECVUOKLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-ethyl-2-furyl)methyl]-1-methyl-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): -0.8996792
• LogD (pH = 7.4): 0.9814464
• Log P: 1.998919
• 摩尔折射率: 114.8193 cm^3
• 极化性: 44.08515 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.19
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6