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

• ChemBase编号: 535148
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H35N3O4/c1-31-16-15-28-24(30)27(19-21-9-6-10-22(17-21)32-2)23(29)25(28)11-13-26(14-12-25)18-20-7-4-3-5-8-20/h3-4,6,9-10,17,20H,5,7-8,11-16,18-19H2,1-2H3
• InChIKey: DRTYMPGXODFYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-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): -0.93215585
• LogD (pH = 7.4): 0.007027438
• Log P: 2.524273
• 摩尔折射率: 125.3113 cm^3
• 极化性: 48.203743 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6