N-[4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide

• ChemBase编号: 783360
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)C)CCCc1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C25H31N5O3/c1-19(31)27-22-7-5-21(6-8-22)18-29-16-11-25(12-17-29)23(32)30(24(33)28(25)2)15-3-4-20-9-13-26-14-10-20/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3,(H,27,31)
• InChIKey: UUYJRITWWVESAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-[4-({1-methyl-2,4-dioxo-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]dec-8-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6226687
• LogD (pH = 7.4): 0.22149935
• Log P: 1.454299
• 摩尔折射率: 127.6177 cm^3
• 极化性: 48.489258 Å^3
• 极化表面积: 85.85 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: 0.82
• LOG S: -4.74
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7