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

• ChemBase编号: 432007
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCCc1cccnc1
• InChI: InChI=1S/C27H38N4O4/c1-21(24-9-8-22(2)35-24)10-15-29-16-11-27(12-17-29)25(32)30(26(33)31(27)18-19-34-3)14-5-7-23-6-4-13-28-20-23/h4,6,8-9,13,20-21H,5,7,10-12,14-19H2,1-3H3
• InChIKey: FDDYESZINKCZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95603555
• LogD (pH = 7.4): 0.6936335
• Log P: 2.3717163
• 摩尔折射率: 135.3204 cm^3
• 极化性: 52.073185 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.69
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 10