N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 862581
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c2c(c1CNC(=O)C1N(CC3(C1)CCNCC3)C)cc(cc2)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1nn(c3c1cc(C)cc3)C)CCNCC2
• InChI: InChI=1S/C20H29N5O/c1-14-4-5-17-15(10-14)16(23-25(17)3)12-22-19(26)18-11-20(13-24(18)2)6-8-21-9-7-20/h4-5,10,18,21H,6-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: ZBHTYPUSHAXLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7923226
• LogD (pH = 7.4): -2.5425165
• Log P: 1.0717738
• 摩尔折射率: 114.5405 cm^3
• 极化性: 41.235294 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3