1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 659201
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)COC)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O5/c1-30-13-12-27-22(29)26(15-18-4-3-9-24-14-18)21(28)23(27)7-10-25(11-8-23)16-19-5-6-20(32-19)17-31-2/h3-6,9,14H,7-8,10-13,15-17H2,1-2H3
• InChIKey: JNMOPJPLULYLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)-2-furyl]methyl}-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3596544
• LogD (pH = 7.4): -0.5159532
• Log P: 0.29240775
• 摩尔折射率: 118.2777 cm^3
• 极化性: 45.582935 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.79
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 7