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

• ChemBase编号: 770676
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H36N4O2/c1-25(2)21-7-6-20(22(25)17-21)18-29-15-10-26(11-16-29)23(31)30(24(32)28(26)3)14-4-5-19-8-12-27-13-9-19/h6,8-9,12-13,21-22H,4-5,7,10-11,14-18H2,1-3H3/t21-,22-/m0/s1
• InChIKey: UCWSUSNPXNGZNW-VXKWHMMOSA-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-methyl-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-methyl-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-methyl-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): -0.92523164
• LogD (pH = 7.4): 0.58869076
• Log P: 2.5315828
• 摩尔折射率: 126.3778 cm^3
• 极化性: 48.888252 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6