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

• ChemBase编号: 475223
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CN(C)C)CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)C(=O)CN(C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(2)15-19(26)24-12-7-20(18(14-24)16-25)5-10-23(11-6-20)13-17-3-8-21-9-4-17/h3-4,8-9,18,25H,5-7,10-16H2,1-2H3
• InChIKey: FEUVPESDMDFGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.497378
• LogD (pH = 7.4): -2.1127596
• Log P: -0.53425
• 摩尔折射率: 104.1361 cm^3
• 极化性: 40.47232 Å^3
• 极化表面积: 59.91 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: 1
• Log P: -0.54
• LOG S: -1.38
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5