N-[(8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 324201
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: n1(ncc(c1)CN1CCC2(OC(CNC(=O)C3OCCC3)CC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C25H34N4O4/c1-31-22-6-3-2-5-21(22)29-18-19(15-27-29)17-28-12-10-25(11-13-28)9-8-20(33-25)16-26-24(30)23-7-4-14-32-23/h2-3,5-6,15,18,20,23H,4,7-14,16-17H2,1H3,(H,26,30)
• InChIKey: SUEZVGYACMELFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-[(8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• 别名: N-[(8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.157587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1364179
• LogD (pH = 7.4): 0.62816334
• Log P: 1.6588042
• 摩尔折射率: 126.1352 cm^3
• 极化性: 49.484463 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.56
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6