1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 454082
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C19H30N4O2/c1-22(13-16-2-7-20-8-3-16)14-18(25)23-10-5-19(6-11-23)4-9-21-12-17(19)15-24/h2-3,7-8,17,21,24H,4-6,9-15H2,1H3
• InChIKey: XEYGJZVZVIVTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: {9-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.414202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.506096
• LogD (pH = 7.4): -3.5167806
• Log P: -0.91729796
• 摩尔折射率: 98.8414 cm^3
• 极化性: 38.630955 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -1.5
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5