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

• ChemBase编号: 432321
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O5/c1-29-14-12-26-22(28)25(16-18-5-3-6-19(15-18)30-2)21(27)23(26)8-10-24(11-9-23)17-20-7-4-13-31-20/h3-7,13,15H,8-12,14,16-17H2,1-2H3
• InChIKey: DOLKSXAHFNSDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-furylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -1.111883
• LogD (pH = 7.4): 0.6619077
• Log P: 1.5566311
• 摩尔折射率: 115.4532 cm^3
• 极化性: 44.609257 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.33
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6