8-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 819520
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4/c1-5-18(2)24-14-11-23(12-15-24)21(27)25(22(28)26(23)13-6-16-29-3)17-19-7-9-20(30-4)10-8-19/h7-10,18H,5-6,11-17H2,1-4H3
• InChIKey: WQRXNGIFHTWIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -1.2420621
• LogD (pH = 7.4): 0.086674415
• Log P: 2.1277764
• 摩尔折射率: 117.0065 cm^3
• 极化性: 45.493317 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.55
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6