N-[2-(pyridin-2-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 570127
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)NCCc1ccccn1
• InChI: InChI=1S/C26H29N5O2/c32-24(28-15-9-21-4-1-2-12-27-21)23-18-26(23)10-16-31(17-11-26)19-20-5-7-22(8-6-20)33-25-29-13-3-14-30-25/h1-8,12-14,23H,9-11,15-19H2,(H,28,32)
• InChIKey: GBFZMKRESOWEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-pyridinyl)ethyl]-6-[4-(2-pyrimidinyloxy)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4851675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2705644
• LogD (pH = 7.4): 1.5315719
• Log P: 2.6086752
• 摩尔折射率: 126.407 cm^3
• 极化性: 49.099594 Å^3
• 极化表面积: 80.24 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: 1.93
• LOG S: -4.11
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8