8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 675437
• 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(Cc1cc(c(cc1)OC)COCC)CC2)CC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC2(CC1)CN(C(=O)O2)CC
• InChI: InChI=1S/C20H30N2O4/c1-4-22-15-20(26-19(22)23)8-10-21(11-9-20)13-16-6-7-18(24-3)17(12-16)14-25-5-2/h6-7,12H,4-5,8-11,13-15H2,1-3H3
• InChIKey: DISBLXFWEFNXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(ethoxymethyl)-4-methoxybenzyl]-3-ethyl-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): -0.5587767
• LogD (pH = 7.4): 1.2113436
• Log P: 1.9715993
• 摩尔折射率: 101.3947 cm^3
• 极化性: 39.444515 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: 2.71
• LOG S: -3.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7