6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 466226
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C28H40N4O/c1-4-32-22(3)24(21(2)30-32)19-31-16-14-27(15-17-31)18-25(27)26(33)29-20-28(12-8-9-13-28)23-10-6-5-7-11-23/h5-7,10-11,25H,4,8-9,12-20H2,1-3H3,(H,29,33)
• InChIKey: AVRJQRASGDKGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.550822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94219136
• LogD (pH = 7.4): 2.6923003
• Log P: 3.824946
• 摩尔折射率: 145.9533 cm^3
• 极化性: 52.03693 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6