2-[2,4-dioxo-1-(2-phenylethyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 460486
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O3/c1-20(2)23-10-8-22(9-11-23)18-29-16-13-27(14-17-29)25(33)30(19-24(28)32)26(34)31(27)15-12-21-6-4-3-5-7-21/h3-8,23H,1,9-19H2,2H3,(H2,28,32)/t23-/m1/s1
• InChIKey: BXHLMTZVDDWWAY-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-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: 15.776727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7995081
• LogD (pH = 7.4): 0.8007766
• Log P: 2.3938785
• 摩尔折射率: 133.5985 cm^3
• 极化性: 51.484314 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.18
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8