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

• ChemBase编号: 541062
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC=C(C)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC=C(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H35N3O4/c1-19(2)10-14-25-15-11-24(12-16-25)22(28)26(23(29)27(24)13-5-17-30-3)18-20-6-8-21(31-4)9-7-20/h6-10H,5,11-18H2,1-4H3
• InChIKey: ZVKFKBDCUDPSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(3-methylbut-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(3-methylbut-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(3-methyl-2-buten-1-yl)-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): -0.82320833
• LogD (pH = 7.4): 0.8858729
• Log P: 2.1931171
• 摩尔折射率: 122.4333 cm^3
• 极化性: 47.089573 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: 2.63
• LOG S: -3.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7