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

• ChemBase编号: 340928
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)OC)OC)Cc1cccnc1
• InChI: InChI=1S/C25H32N4O5/c1-32-14-13-29-24(31)28(18-20-5-4-10-26-16-20)23(30)25(29)8-11-27(12-9-25)17-19-6-7-21(33-2)22(15-19)34-3/h4-7,10,15-16H,8-9,11-14,17-18H2,1-3H3
• InChIKey: FDWORYVWNZICNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethoxybenzyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5871454
• LogD (pH = 7.4): 0.2577199
• Log P: 1.1210407
• 摩尔折射率: 127.3686 cm^3
• 极化性: 49.3572 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.95
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6