1-methyl-N-{[8-(3-phenylbutyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 409780
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(CC2)CCC(c2ccccc2)C)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C24H34N4O2/c1-19(20-6-4-3-5-7-20)9-15-28-16-12-24(13-17-28)11-8-21(30-24)18-25-23(29)22-10-14-27(2)26-22/h3-7,10,14,19,21H,8-9,11-13,15-18H2,1-2H3,(H,25,29)
• InChIKey: KEXOPHKQGXJACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[8-(3-phenylbutyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[8-(3-phenylbutyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[8-(3-phenylbutyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.151296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46444377
• LogD (pH = 7.4): 0.5910268
• Log P: 2.9751585
• 摩尔折射率: 130.6771 cm^3
• 极化性: 45.958687 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7