2-[(3-methoxyphenyl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 699833
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(ccs1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H28N2O2S/c1-17-6-11-27-20(17)15-23-9-7-22(8-10-23)13-21(25)24(16-22)14-18-4-3-5-19(12-18)26-2/h3-6,11-12H,7-10,13-16H2,1-2H3
• InChIKey: LAIYPKYWPVHDJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.031846788
• LogD (pH = 7.4): 1.4775734
• Log P: 3.3477218
• 摩尔折射率: 110.1687 cm^3
• 极化性: 42.535305 Å^3
• 极化表面积: 32.78 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: 3.43
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5