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

• ChemBase编号: 395502
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC2(OC(CNC(=O)c3nn(cc3)C)CC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H31N5O2/c1-27-16-18(20-5-3-4-6-22(20)27)17-29-13-10-24(11-14-29)9-7-19(31-24)15-25-23(30)21-8-12-28(2)26-21/h3-6,8,12,16,19H,7,9-11,13-15,17H2,1-2H3,(H,25,30)
• InChIKey: SNZNPNKQMILPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2773476
• 摩尔折射率: 132.7557 cm^3
• 极化性: 47.471992 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.151277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5743787
• LogD (pH = 7.4): 1.1814792

Provided by Chembridge

• Log P: 2.44
• LOG S: -6.24
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1