N-[(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 448571
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C25H38N4O2/c1-17-13-22(28(4)27-17)23(30)26-15-20-7-8-25(31-20)9-11-29(12-10-25)16-18-5-6-19-14-21(18)24(19,2)3/h5,13,19-21H,6-12,14-16H2,1-4H3,(H,26,30)/t19-,20?,21-/m0/s1
• InChIKey: MSGWIQIYXCSWLC-YSTUSHMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[(8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0472434
• LogD (pH = 7.4): 0.6746899
• Log P: 1.9354248
• 摩尔折射率: 135.2366 cm^3
• 极化性: 47.55171 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.37
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5