1-methyl-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: 655545
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)C)CCCc1ccncc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1)C
• InChI: InChI=1S/C25H34N4O3/c1-19(22-7-6-20(2)32-22)10-16-28-17-11-25(12-18-28)23(30)29(24(31)27(25)3)15-4-5-21-8-13-26-14-9-21/h6-9,13-14,19H,4-5,10-12,15-18H2,1-3H3
• InChIKey: LBXILSICKVYDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-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-methyl-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): -0.9459377
• LogD (pH = 7.4): 0.7131132
• Log P: 2.4186919
• 摩尔折射率: 124.2769 cm^3
• 极化性: 47.6903 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.15
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8