diethyl[(5-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]amine

• ChemBase编号: 712662
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(C(=O)N2CC3(CC2)CCN(CC3)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCC2(C1)CCN(CC2)C)C)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-22(6-2)14-17-13-18(16(3)25-17)19(24)23-12-9-20(15-23)7-10-21(4)11-8-20/h13H,5-12,14-15H2,1-4H3
• InChIKey: PFJWEFMYSFGWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(5-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]amine
• IUPAC传统名: diethyl[(5-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]amine
• 别名: N-ethyl-N-({5-methyl-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]-2-furyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.3032775
• LogD (pH = 7.4): -1.0259031
• Log P: 1.5779337
• 摩尔折射率: 103.4459 cm^3
• 极化性: 39.16756 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.15
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5