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

• ChemBase编号: 423120
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-35-19-7-16-32-28(34)31(22-24-12-13-25-10-5-6-11-26(25)20-24)27(33)29(32)14-17-30(18-15-29)21-23-8-3-2-4-9-23/h2-3,5-6,10-13,20,23H,4,7-9,14-19,21-22H2,1H3
• InChIKey: DGLXHOKHFYVWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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): 0.2749518
• LogD (pH = 7.4): 1.2141342
• Log P: 3.7313807
• 摩尔折射率: 140.1637 cm^3
• 极化性: 55.043026 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: 4.35
• LOG S: -5.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7