1,3-dimethyl-N-{[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 482966
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3sccc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccs1)C
• InChI: InChI=1S/C20H28N4O2S/c1-15-12-18(23(2)22-15)19(25)21-13-16-5-6-20(26-16)7-9-24(10-8-20)14-17-4-3-11-27-17/h3-4,11-12,16H,5-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: KIWZTKAXXDZQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[8-(2-thienylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6824772
• LogD (pH = 7.4): -0.103159435
• Log P: 1.5333118
• 摩尔折射率: 118.5034 cm^3
• 极化性: 40.942955 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5