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

• ChemBase编号: 850452
• 分子式: C30H44N4O2
• 平均质量: 492.69596
• 单一同位素质量: 492.34642667
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C30H44N4O2/c1-22(2)11-17-34-28(36)33(16-5-6-23-9-14-31-15-10-23)27(35)30(34)12-18-32(19-13-30)21-24-7-8-25-20-26(24)29(25,3)4/h7,9-10,14-15,22,25-26H,5-6,8,11-13,16-21H2,1-4H3/t25-,26-/m0/s1
• InChIKey: CMGYSIBTPVPKFB-UIOOFZCWSA-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-(3-methylbutyl)-3-[3-(pyridin-4-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-(3-methylbutyl)-3-[3-(pyridin-4-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-(3-methylbutyl)-3-[3-(4-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): 0.6980323
• LogD (pH = 7.4): 2.2367609
• Log P: 4.142501
• 摩尔折射率: 144.8 cm^3
• 极化性: 56.258297 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8