7-[(3-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 837894
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-7-2-5-18(13-20)16-25-11-4-8-22(21(25)26)9-12-24(17-22)15-19-6-3-10-23-14-19/h2-3,5-7,10,13-14H,4,8-9,11-12,15-17H2,1H3
• InChIKey: CWHHOWIMEMIEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0516742
• LogD (pH = 7.4): 0.46961957
• Log P: 2.215681
• 摩尔折射率: 106.1325 cm^3
• 极化性: 41.230232 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4