3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 374350
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-31-18-8-15-28-24(30)27(20-22-11-6-3-7-12-22)23(29)25(28)13-16-26(17-14-25)19-21-9-4-2-5-10-21/h2-4,6-7,11-12,21H,5,8-10,13-20H2,1H3
• InChIKey: SSVOIOVJUJNFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(3-cyclohexen-1-ylmethyl)-1-(3-methoxypropyl)-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): -0.714525
• LogD (pH = 7.4): 0.22465748
• Log P: 2.7419038
• 摩尔折射率: 123.7135 cm^3
• 极化性: 47.523357 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7