7-(cyclobutylmethyl)-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 533384
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H32N4O2/c1-20-10-12-21(13-11-20)18(25)23-9-7-19(15-23)6-3-8-22(17(19)24)14-16-4-2-5-16/h16H,2-15H2,1H3
• InChIKey: NEEWYQORHJGHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-methylpiperazin-1-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8564628
• LogD (pH = 7.4): 0.43626556
• Log P: 0.55504495
• 摩尔折射率: 97.9354 cm^3
• 极化性: 37.89937 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 1.61
• LOG S: -3.12
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2