6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 552071
• 分子式: C31H33N5O
• 平均质量: 491.62662
• 单一同位素质量: 491.2685107
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC2(C(C2)C(=O)NCCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C31H33N5O/c37-30(33-18-14-26-11-7-8-17-32-26)28-21-31(28)15-19-35(20-16-31)22-25-23-36(27-12-5-2-6-13-27)34-29(25)24-9-3-1-4-10-24/h1-13,17,23,28H,14-16,18-22H2,(H,33,37)
• InChIKey: CAKGXSCHAUFTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.510705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3106954
• LogD (pH = 7.4): 3.0117419
• Log P: 4.4720063
• 摩尔折射率: 146.6818 cm^3
• 极化性: 58.66818 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8