{9-[(2-aminopyrimidin-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 774028
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(Cc1cnc(nc1)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnc(nc1)N)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H28N6O2/c21-19-23-9-15(10-24-19)12-25-6-2-20(3-7-25)4-8-26(13-17(20)14-27)18(28)16-1-5-22-11-16/h1,5,9-11,17,22,27H,2-4,6-8,12-14H2,(H2,21,23,24)
• InChIKey: AUKXYVAAERPMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(2-aminopyrimidin-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2-aminopyrimidin-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(2-aminopyrimidin-5-yl)methyl]-3-(1H-pyrrol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.624612
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.172299
• LogD (pH = 7.4): -1.4116954
• Log P: -0.34766784
• 摩尔折射率: 109.604 cm^3
• 极化性: 40.77891 Å^3
• 极化表面积: 111.37 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: 3
• Log P: -2.24
• LOG S: -1.4
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4