8-[(2-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 773016
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(OC)ccc1)OCCCC)CC2)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H30N2O4/c1-4-5-13-25-18-16(7-6-8-17(18)24-3)14-22-11-9-20(10-12-22)15-21(2)19(23)26-20/h6-8H,4-5,9-15H2,1-3H3
• InChIKey: POBNSSHLMMJECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-butoxy-3-methoxybenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29766047
• LogD (pH = 7.4): 2.0220559
• Log P: 2.5484345
• 摩尔折射率: 100.6672 cm^3
• 极化性: 39.43602 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.67
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7