7-[(3-methylphenyl)methyl]-2-[2-(pyridin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 468812
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-18-5-2-6-20(13-18)16-25-11-4-8-23(22(25)28)9-12-26(17-23)21(27)14-19-7-3-10-24-15-19/h2-3,5-7,10,13,15H,4,8-9,11-12,14,16-17H2,1H3
• InChIKey: YVWXSFHUMFQJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[2-(pyridin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[2-(pyridin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(3-pyridinylacetyl)-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): 2.1425006
• LogD (pH = 7.4): 2.2223878
• Log P: 2.2235348
• 摩尔折射率: 109.091 cm^3
• 极化性: 41.99905 Å^3
• 极化表面积: 53.51 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: 3.06
• LOG S: -3.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4