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

• ChemBase编号: 607488
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H33N3O/c1-20-11-6-17(7-12-20)22-13-9-19(15-22)8-3-10-21(18(19)23)14-16-4-2-5-16/h16-17H,2-15H2,1H3
• InChIKey: SOUVBDCCKYFIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(1-methyl-4-piperidinyl)-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): -3.7542346
• LogD (pH = 7.4): -1.9341564
• Log P: 1.3940306
• 摩尔折射率: 94.5951 cm^3
• 极化性: 37.072514 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.6
• LOG S: -1.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3