N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 355767
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H31N5O2/c1-33-23-8-3-2-6-20(23)9-14-27-24(32)22-18-26(22)10-16-30(17-11-26)19-21-7-4-15-31(21)25-28-12-5-13-29-25/h2-8,12-13,15,22H,9-11,14,16-19H2,1H3,(H,27,32)
• InChIKey: MQLICNNRWULLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.71029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36037505
• LogD (pH = 7.4): 2.1343386
• Log P: 3.0200856
• 摩尔折射率: 138.994 cm^3
• 极化性: 49.499535 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7