2-(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 437875
• 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]3C([C@H]1C3)(C)C)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O3/c1-26(2)21-9-8-20(22(26)16-21)17-29-14-11-27(12-15-29)24(33)30(18-23(28)32)25(34)31(27)13-10-19-6-4-3-5-7-19/h3-8,21-22H,9-18H2,1-2H3,(H2,28,32)/t21-,22-/m0/s1
• InChIKey: YQNSTSTUJCYXIM-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-[8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-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): -1.3520411
• LogD (pH = 7.4): 0.07173105
• Log P: 1.9757273
• 摩尔折射率: 131.8405 cm^3
• 极化性: 50.998985 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: 3.62
• LOG S: -3.69
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7