3-{[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol

• ChemBase编号: 584949
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(CC(C2(CC1)CCN(Cc1nc(ccc1)C)CC2)CO)Cc1cc(O)ccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccc(n1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C24H33N3O2/c1-19-4-2-6-22(25-19)17-26-11-8-24(9-12-26)10-13-27(16-21(24)18-28)15-20-5-3-7-23(29)14-20/h2-7,14,21,28-29H,8-13,15-18H2,1H3
• InChIKey: METSPAUXVLQAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• IUPAC传统名: 3-{[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• 别名: 3-({1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undec-3-yl}methyl)phenol

理论计算性质

JChem

• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.560689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3998091
• LogD (pH = 7.4): -0.005948611
• Log P: 1.5736115
• 摩尔折射率: 117.0987 cm^3
• 极化性: 45.71294 Å^3

Provided by Chembridge

• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -0.24