8-{[3-(furan-2-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 345711
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C27H29N3O4/c1-28-26(32)30(19-20-8-10-23(33-2)11-9-20)25(31)27(28)12-14-29(15-13-27)18-21-5-3-6-22(17-21)24-7-4-16-34-24/h3-11,16-17H,12-15,18-19H2,1-2H3
• InChIKey: FRVXZXWANKVUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-3-(4-methoxybenzyl)-1-methyl-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): 0.20570175
• LogD (pH = 7.4): 1.9023337
• Log P: 3.2508318
• 摩尔折射率: 129.5459 cm^3
• 极化性: 51.15127 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.72
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5