2-ethyl-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 471972
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)CC=C)CC2)CC
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C22H32N2O2/c1-4-6-19-15-18(7-8-20(19)26-3)16-23-13-11-22(12-14-23)10-9-21(25)24(5-2)17-22/h4,7-8,15H,1,5-6,9-14,16-17H2,2-3H3
• InChIKey: RNPNSLLIAFBJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-allyl-4-methoxybenzyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04080261
• LogD (pH = 7.4): 1.7322721
• Log P: 3.0968933
• 摩尔折射率: 107.2619 cm^3
• 极化性: 41.510178 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6