8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 464410
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H32N4O3/c1-23(19-26-10-6-18-36-26)21-31-16-12-29(13-17-31)27(34)32(22-25-9-5-14-30-20-25)28(35)33(29)15-11-24-7-3-2-4-8-24/h2-10,14,18-20H,11-13,15-17,21-22H2,1H3/b23-19+
• InChIKey: OMZTWKQZPUSASF-FCDQGJHFSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(2-phenylethyl)-3-(3-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): 0.7375092
• LogD (pH = 7.4): 2.581889
• Log P: 3.4100168
• 摩尔折射率: 139.7578 cm^3
• 极化性: 53.581863 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: 3.35
• LOG S: -5.0
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8