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

• ChemBase编号: 409634
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-13-11-25-20(27)24(15-17-4-2-8-22-14-17)19(26)21(25)6-9-23(10-7-21)16-18-5-3-12-29-18/h2-5,8,12,14H,6-7,9-11,13,15-16H2,1H3
• InChIKey: JMRNBZRXACEHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-furylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2436163
• LogD (pH = 7.4): -0.39909476
• Log P: 0.4966299
• 摩尔折射率: 106.8331 cm^3
• 极化性: 41.198532 Å^3
• 极化表面积: 79.12 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: 0.5
• LOG S: -1.64
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6