8-(5-amino-1H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749869
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H24N6O2/c20-16-10-15(22-23-16)18(27)24-9-1-5-19(12-24)6-2-17(26)25(13-19)11-14-3-7-21-8-4-14/h3-4,7-8,10H,1-2,5-6,9,11-13H2,(H3,20,22,23)
• InChIKey: UHDJRFAXJBJEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-amino-1H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-amino-1H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-amino-1H-pyrazol-3-yl)carbonyl]-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.665179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34078282
• LogD (pH = 7.4): -0.23296133
• Log P: -0.23111089
• 摩尔折射率: 101.6627 cm^3
• 极化性: 38.01155 Å^3
• 极化表面积: 108.21 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: -1.49
• LOG S: -0.62
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3