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

• ChemBase编号: 525407
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)COCC)CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO
• Canonical SMILES: CCOCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O3/c1-2-26-16-19(25)23-11-7-20(18(14-23)15-24)5-9-22(10-6-20)13-17-4-3-8-21-12-17/h3-4,8,12,18,24H,2,5-7,9-11,13-16H2,1H3
• InChIKey: QGMDZRAFJQPSEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4128895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1744232
• LogD (pH = 7.4): -1.430497
• Log P: -0.24306211
• 摩尔折射率: 101.9091 cm^3
• 极化性: 39.642567 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6