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

• ChemBase编号: 478035
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-33-15-4-12-30-26(32)29(19-21-7-8-23-5-2-3-6-24(23)17-21)25(31)27(30)10-13-28(14-11-27)18-22-9-16-34-20-22/h2-3,5-9,16-17,20H,4,10-15,18-19H2,1H3
• InChIKey: CKTSVLXRDAQUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-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): 0.21706833
• LogD (pH = 7.4): 1.9911592
• Log P: 2.8437376
• 摩尔折射率: 130.4281 cm^3
• 极化性: 51.39875 Å^3
• 极化表面积: 66.23 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: 3.31
• LOG S: -3.77
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7