8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 721651
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-32-14-12-29-24(31)28(18-20-3-2-9-26-16-20)23(30)25(29)7-10-27(11-8-25)17-19-4-5-22-21(15-19)6-13-33-22/h2-5,9,15-16H,6-8,10-14,17-18H2,1H3
• InChIKey: AVLVFOPAGNJRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-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): -1.6513795
• LogD (pH = 7.4): 0.16553883
• Log P: 1.3186005
• 摩尔折射率: 124.215 cm^3
• 极化性: 47.861298 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.52
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6