8-(3-hydroxypyridine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 463204
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H25N3O4/c1-29-17-5-2-4-16(12-17)14-25-15-22(13-19(25)27)7-10-24(11-8-22)21(28)20-18(26)6-3-9-23-20/h2-6,9,12,26H,7-8,10-11,13-15H2,1H3
• InChIKey: LSEHKTCRGLWTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-hydroxypyridin-2-yl)carbonyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 7.523365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7885746
• LogD (pH = 7.4): 1.5561124
• Log P: 1.7926273
• 摩尔折射率: 108.0187 cm^3
• 极化性: 41.333733 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.57
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4