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

• ChemBase编号: 499861
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C23H29N3O/c1-18-6-3-8-20(14-18)15-26-12-5-10-23(22(26)27)11-13-25(17-23)16-21-9-4-7-19(2)24-21/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3
• InChIKey: MXAQRPDUXDOYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(6-methyl-2-pyridinyl)methyl]-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): 0.22250868
• LogD (pH = 7.4): 1.9730896
• Log P: 3.0996158
• 摩尔折射率: 108.7798 cm^3
• 极化性: 42.258743 Å^3
• 极化表面积: 36.44 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: 3.09
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4