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

• ChemBase编号: 365545
• 分子式: C26H35ClN4O
• 平均质量: 455.0353
• 单一同位素质量: 454.24993944
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c(C)nn(c1Cl)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H35ClN4O/c1-19-21(23(27)30(2)29-19)17-31-14-12-25(13-15-31)16-22(25)24(32)28-18-26(10-6-7-11-26)20-8-4-3-5-9-20/h3-5,8-9,22H,6-7,10-18H2,1-2H3,(H,28,32)
• InChIKey: POPOVZBWAJLNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-chloro-1,3-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: 14.973064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5618215
• LogD (pH = 7.4): 3.2132416
• Log P: 3.587632
• 摩尔折射率: 140.8609 cm^3
• 极化性: 50.323273 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.94
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6