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

• ChemBase编号: 445654
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C27H38N4O/c1-3-31-19-22(21(2)29-31)18-30-15-13-26(14-16-30)17-24(26)25(32)28-20-27(11-7-8-12-27)23-9-5-4-6-10-23/h4-6,9-10,19,24H,3,7-8,11-18,20H2,1-2H3,(H,28,32)
• InChIKey: XFHNBPSMKVDRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1-ethyl-3-methyl-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: 15.618895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9288478
• LogD (pH = 7.4): 2.7018342
• Log P: 3.6253846
• 摩尔折射率: 140.8036 cm^3
• 极化性: 50.2728 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: 3.54
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6