1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one

• ChemBase编号: 554441
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C(=O)CO)CC(C2(CC1)CCN(CC1CC1)CC2)CO
• Canonical SMILES: OCC(=O)N1CCC2(C(C1)CO)CCN(CC2)CC1CC1
• InChI: InChI=1S/C16H28N2O3/c19-11-14-10-18(15(21)12-20)8-5-16(14)3-6-17(7-4-16)9-13-1-2-13/h13-14,19-20H,1-12H2
• InChIKey: WFOYNKOQARKCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethanone
• 别名: 2-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.625616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.337909
• LogD (pH = 7.4): -3.0061283
• Log P: -0.96922
• 摩尔折射率: 81.8956 cm^3
• 极化性: 32.001778 Å^3
• 极化表面积: 64.01 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: 2
• Log P: -0.37
• LOG S: -2.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4