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

• ChemBase编号: 548572
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C29H34N4O3/c1-22(26-12-11-23(2)36-26)13-17-31-18-14-29(15-19-31)27(34)32(21-25-10-6-7-16-30-25)28(35)33(29)20-24-8-4-3-5-9-24/h3-12,16,22H,13-15,17-21H2,1-2H3
• InChIKey: XISGYCFVAHFNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[3-(5-methyl-2-furyl)butyl]-3-(2-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): 0.23245305
• LogD (pH = 7.4): 1.800465
• Log P: 3.491407
• 摩尔折射率: 139.0113 cm^3
• 极化性: 53.59233 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: 3.53
• LOG S: -5.54
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8