8-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338526
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)CC(C)C
• InChI: InChI=1S/C25H33N3O4/c1-19(2)17-27-23(29)25(11-14-26(15-12-25)18-22-5-4-16-32-22)28(24(27)30)13-10-20-6-8-21(31-3)9-7-20/h4-9,16,19H,10-15,17-18H2,1-3H3
• InChIKey: RAGHUEUAXSVQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-furylmethyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): 0.4680559
• LogD (pH = 7.4): 2.2418466
• Log P: 3.136571
• 摩尔折射率: 122.9089 cm^3
• 极化性: 47.575367 Å^3
• 极化表面积: 66.23 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: 3.48
• LOG S: -3.73
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6