9-methyl-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 673526
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H29N5O/c1-23-10-4-6-20(7-12-23)8-13-25(14-9-20)19(26)17-15-16(21-22-17)18-5-3-11-24(18)2/h3,5,11,15H,4,6-10,12-14H2,1-2H3,(H,21,22)
• InChIKey: YRTAPGKZZSMVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-methyl-3-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 9-methyl-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 9.282572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.591775
• LogD (pH = 7.4): -0.7737088
• Log P: 0.83192974
• 摩尔折射率: 105.0835 cm^3
• 极化性: 40.719566 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2