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

• ChemBase编号: 512012
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)COC)CC(C2(CC1)CCN(c1nccnc1)CC2)CO
• Canonical SMILES: COCC(=O)N1CCC2(C(C1)CO)CCN(CC2)c1cnccn1
• InChI: InChI=1S/C17H26N4O3/c1-24-13-16(23)21-9-4-17(14(11-21)12-22)2-7-20(8-3-17)15-10-18-5-6-19-15/h5-6,10,14,22H,2-4,7-9,11-13H2,1H3
• InChIKey: MVRUUFIDOPHUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(pyrazin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(pyrazin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
• 别名: [3-(methoxyacetyl)-9-pyrazin-2-yl-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4128895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0565512
• LogD (pH = 7.4): -1.0564393
• Log P: -1.0564378
• 摩尔折射率: 91.203 cm^3
• 极化性: 34.719795 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4