7-(cyclobutylmethyl)-2-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 640427
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2sc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(s1)c1n[nH]cc1)CC1CCC1
• InChI: InChI=1S/C21H28N4OS/c26-20-21(8-2-11-25(20)13-16-3-1-4-16)9-12-24(15-21)14-17-5-6-19(27-17)18-7-10-22-23-18/h5-7,10,16H,1-4,8-9,11-15H2,(H,22,23)
• InChIKey: QIYNMMCBFQCSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.381219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.069922164
• LogD (pH = 7.4): 1.1347954
• Log P: 3.3385446
• 摩尔折射率: 108.8822 cm^3
• 极化性: 43.082497 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5