2-(1-ethylpiperidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 384394
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H35N3O/c1-3-24-13-8-21(9-14-24)26-15-11-23(18-26)10-5-12-25(22(23)27)17-20-7-4-6-19(2)16-20/h4,6-7,16,21H,3,5,8-15,17-18H2,1-2H3
• InChIKey: CTRPDSVIASVSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-ethyl-4-piperidinyl)-7-(3-methylbenzyl)-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): -2.6228552
• LogD (pH = 7.4): -0.64120823
• Log P: 2.763587
• 摩尔折射率: 112.4545 cm^3
• 极化性: 43.650837 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3