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

• ChemBase编号: 835090
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(sc1)CC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1csc(n1)CC
• InChI: InChI=1S/C22H29N3O2S/c1-3-20-23-18(15-28-20)14-24-9-7-22(8-10-24)12-21(26)25(16-22)13-17-5-4-6-19(11-17)27-2/h4-6,11,15H,3,7-10,12-14,16H2,1-2H3
• InChIKey: YTXKMAXODUKKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(3-methoxybenzyl)-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): 0.69706297
• LogD (pH = 7.4): 2.2360623
• Log P: 2.4852843
• 摩尔折射率: 111.9914 cm^3
• 极化性: 43.504417 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6