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

• ChemBase编号: 488337
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC1CCC=CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O3/c25-21(29)18-27-22(30)24(28(23(27)31)14-11-19-7-3-1-4-8-19)12-15-26(16-13-24)17-20-9-5-2-6-10-20/h1-5,7-8,20H,6,9-18H2,(H2,25,29)
• InChIKey: KXUKYPUMLNWVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.751904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7678072
• LogD (pH = 7.4): -0.82862407
• Log P: 1.6886215
• 摩尔折射率: 120.4664 cm^3
• 极化性: 46.204906 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.02
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7