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

• ChemBase编号: 407460
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3c4ncccc4ccc3)CC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H29N5O2/c1-28-13-8-21(27-28)23(30)26-16-20-7-9-24(31-20)10-14-29(15-11-24)17-19-5-2-4-18-6-3-12-25-22(18)19/h2-6,8,12-13,20H,7,9-11,14-17H2,1H3,(H,26,30)
• InChIKey: PHKCQXKERNLLIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71366733
• LogD (pH = 7.4): 1.0478449
• Log P: 2.112564
• 摩尔折射率: 130.6938 cm^3
• 极化性: 47.123875 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5