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

• ChemBase编号: 755644
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccs1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C20H25N3O2S/c1-25-17-4-2-3-16(11-17)13-23-15-20(12-19(23)24)5-8-22(9-6-20)14-18-21-7-10-26-18/h2-4,7,10-11H,5-6,8-9,12-15H2,1H3
• InChIKey: VLNRJQBXSJVIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(1,3-thiazol-2-ylmethyl)-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): -0.13127352
• LogD (pH = 7.4): 1.4057682
• Log P: 1.6533784
• 摩尔折射率: 102.773 cm^3
• 极化性: 39.908764 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: 2.88
• LOG S: -4.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5