1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 390859
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O2/c1-19-6-4-7-20(14-19)15-24-11-5-9-23(17-24)10-13-26(18-23)22(28)16-25-12-3-2-8-21(25)27/h4,6-7,14H,2-3,5,8-13,15-18H2,1H3
• InChIKey: GYXWUSRIRGPXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-{2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.473087
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2267047
• LogD (pH = 7.4): 0.34870893
• Log P: 1.9927051
• 摩尔折射率: 111.8912 cm^3
• 极化性: 43.31223 Å^3
• 极化表面积: 43.86 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: 3.29
• LOG S: -1.99
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4