2-[2-(hydroxymethyl)pyridin-4-yl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 846635
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(c2cc(ncc2)CO)CC1
• Canonical SMILES: OCc1nccc(c1)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-5-18(12-17)14-24-10-3-7-22(21(24)27)8-11-25(16-22)20-6-9-23-19(13-20)15-26/h2,4-6,9,12-13,26H,3,7-8,10-11,14-16H2,1H3
• InChIKey: MHAKZMSDWTUEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)pyridin-4-yl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(hydroxymethyl)pyridin-4-yl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(hydroxymethyl)-4-pyridinyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.236693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93440545
• LogD (pH = 7.4): 1.5183393
• Log P: 2.367543
• 摩尔折射率: 106.8901 cm^3
• 极化性: 40.7013 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4