3-[(2-hydroxynaphthalen-1-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 423046
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c2c(ccc1O)cccc2)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C21H26N2O2/c24-19-6-5-16-3-1-2-4-17(16)18(19)15-23-13-10-21(11-14-23)8-7-20(25)22-12-9-21/h1-6,24H,7-15H2,(H,22,25)
• InChIKey: FVJDDEPJVRVRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxynaphthalen-1-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(2-hydroxynaphthalen-1-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-hydroxy-1-naphthyl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.098127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8215497
• LogD (pH = 7.4): 0.4307168
• Log P: 1.1373461
• 摩尔折射率: 100.0522 cm^3
• 极化性: 39.997913 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2