8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 616048
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H31N5O2/c1-15-11-17(21)25(22-15)12-19(27)23-10-4-8-20(13-23)9-7-18(26)24(14-20)16-5-2-3-6-16/h11,16H,2-10,12-14,21H2,1H3
• InChIKey: GLNNOBRZPBCWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28353873
• LogD (pH = 7.4): 0.30609137
• Log P: 0.3063866
• 摩尔折射率: 114.6281 cm^3
• 极化性: 39.751194 Å^3
• 极化表面积: 84.46 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.2
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3