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

• ChemBase编号: 394549
• 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)Cc1ccncc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c24-20(29)17-27-21(30)23(28(22(27)31)13-8-18-4-2-1-3-5-18)9-14-26(15-10-23)16-19-6-11-25-12-7-19/h1-7,11-12H,8-10,13-17H2,(H2,24,29)
• InChIKey: CNIPUCLHYMVDMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2651615
• LogD (pH = 7.4): -0.49018595
• Log P: 0.44306064
• 摩尔折射率: 116.0605 cm^3
• 极化性: 44.82499 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: -2.26
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7