2-(2-hydroxyethyl)-9-[(4-methoxynaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 622963
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(c3c2cccc3)OC)CCC1=O
• InChI: InChI=1S/C23H30N2O3/c1-28-21-7-6-18(19-4-2-3-5-20(19)21)16-24-12-10-23(11-13-24)9-8-22(27)25(17-23)14-15-26/h2-7,26H,8-17H2,1H3
• InChIKey: IVCNXMNRHYXHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(4-methoxynaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-methoxynaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(4-methoxy-1-naphthyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4044242
• LogD (pH = 7.4): -0.01659305
• Log P: 1.9408894
• 摩尔折射率: 110.9685 cm^3
• 极化性: 44.358208 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.47
• LOG S: -4.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5