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

• ChemBase编号: 565216
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H31N3O4/c1-3-31-27(33)30(20-22-8-5-10-24(18-22)34-2)26(32)28(31)12-14-29(15-13-28)19-21-7-4-9-23(17-21)25-11-6-16-35-25/h4-11,16-18H,3,12-15,19-20H2,1-2H3
• InChIKey: KZGURWKRGQWHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(2-furyl)benzyl]-3-(3-methoxybenzyl)-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): 0.5866374
• LogD (pH = 7.4): 2.293802
• Log P: 3.6076398
• 摩尔折射率: 134.2945 cm^3
• 极化性: 52.994377 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.98
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5