2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 367714
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c24-20(29)17-27-21(30)23(28(22(27)31)13-9-18-6-2-1-3-7-18)10-14-26(15-11-23)16-19-8-4-5-12-25-19/h1-8,12H,9-11,13-17H2,(H2,24,29)
• InChIKey: GNJKGEVAVHYYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.719284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3983762
• LogD (pH = 7.4): 0.2084725
• Log P: 0.52453256
• 摩尔折射率: 115.5383 cm^3
• 极化性: 44.826065 Å^3
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.39
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7