7-{[4-(propan-2-yl)phenyl]methyl}-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 850545
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H31N3O/c1-19(2)22-8-6-20(7-9-22)17-27-13-4-10-24(23(27)28)11-14-26(18-24)16-21-5-3-12-25-15-21/h3,5-9,12,15,19H,4,10-11,13-14,16-18H2,1-2H3
• InChIKey: RHFLZPXLTUNCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-(3-pyridinylmethyl)-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): 0.34442288
• LogD (pH = 7.4): 1.856925
• Log P: 3.6183615
• 摩尔折射率: 113.8601 cm^3
• 极化性: 44.179474 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.52
• LOG S: -3.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4