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

• ChemBase编号: 316170
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n1(cc(c2c1cccc2)CN1CCC2(OC(CNC(=O)c3nn(cc3)C)CC2)CC1)C(=O)C
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C25H31N5O3/c1-18(31)30-17-19(21-5-3-4-6-23(21)30)16-29-13-10-25(11-14-29)9-7-20(33-25)15-26-24(32)22-8-12-28(2)27-22/h3-6,8,12,17,20H,7,9-11,13-16H2,1-2H3,(H,26,32)
• InChIKey: GWBPFUMHOFNOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(1-acetyl-1H-indol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({8-[(1-acetylindol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methylpyrazole-3-carboxamide
• 别名: N-({8-[(1-acetyl-1H-indol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1-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): -1.6073205
• LogD (pH = 7.4): 0.115097694
• Log P: 1.3734807
• 摩尔折射率: 137.1293 cm^3
• 极化性: 49.44834 Å^3
• 极化表面积: 81.39 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.51
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5