8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 776061
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C29H42N4O2/c1-21(2)19-33-27(35)32(14-6-8-22-7-5-13-30-18-22)26(34)29(33)11-15-31(16-12-29)20-23-9-10-24-17-25(23)28(24,3)4/h5,7,9,13,18,21,24-25H,6,8,10-12,14-17,19-20H2,1-4H3/t24-,25-/m0/s1
• InChIKey: NQAREZPBUVQLLT-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3556623
• LogD (pH = 7.4): 1.8705584
• Log P: 3.775886
• 摩尔折射率: 140.122 cm^3
• 极化性: 54.41552 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 4.46
• LOG S: -5.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7