2-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 622706
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(ncs1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1scnc1C
• InChI: InChI=1S/C21H27N3O2S/c1-16-19(27-15-22-16)13-23-8-6-21(7-9-23)11-20(25)24(14-21)12-17-4-3-5-18(10-17)26-2/h3-5,10,15H,6-9,11-14H2,1-2H3
• InChIKey: IBYZGQMTMYQRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0175121
• LogD (pH = 7.4): 0.73643804
• Log P: 1.8440214
• 摩尔折射率: 107.8216 cm^3
• 极化性: 41.663944 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: 1.97
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5