7-(2-methoxyethyl)-2-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 507108
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O2/c1-26-15-14-24-12-5-10-22(21(24)25)11-13-23(17-22)16-19-8-4-7-18-6-2-3-9-20(18)19/h2-4,6-9H,5,10-17H2,1H3
• InChIKey: MJNITOWMPPWXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(1-naphthylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67069674
• LogD (pH = 7.4): 0.01128464
• Log P: 2.809053
• 摩尔折射率: 104.7073 cm^3
• 极化性: 41.935802 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4