7-(2-hydroxyethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 546858
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C17H26N4O3/c1-24-12-15-18-9-14(10-19-15)11-20-6-4-17(13-20)3-2-5-21(7-8-22)16(17)23/h9-10,22H,2-8,11-13H2,1H3
• InChIKey: ZDRAVLMLGZZZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3663116
• LogD (pH = 7.4): -1.5908822
• Log P: -0.42961472
• 摩尔折射率: 91.248 cm^3
• 极化性: 35.091354 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.94
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6