2-methoxy-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol

• ChemBase编号: 702937
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-5-3-6-21(23-17)24-13-10-22(11-14-24)9-4-12-25(22)16-18-7-8-20(27-2)19(26)15-18/h3,5-8,15,26H,4,9-14,16H2,1-2H3
• InChIKey: ANNXKOJLHSSMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenol
• 别名: 2-methoxy-5-{[8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.859773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6618409
• LogD (pH = 7.4): 2.3795412
• Log P: 3.1104445
• 摩尔折射率: 109.1731 cm^3
• 极化性: 41.694298 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.22
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4