2-(2-methyl-1,3-thiazol-4-yl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 334157
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1c(CC(=O)NCC2OC3(CCN(Cc4cnccc4)CC3)CC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O2S/c1-16-24-18(15-28-16)11-20(26)23-13-19-4-5-21(27-19)6-9-25(10-7-21)14-17-3-2-8-22-12-17/h2-3,8,12,15,19H,4-7,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: JZXJBHDFMQLXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.11762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.858919
• LogD (pH = 7.4): -0.11329312
• Log P: 1.0713999
• 摩尔折射率: 109.4127 cm^3
• 极化性: 42.633945 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.26
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6