2-(dimethyl-1,3-thiazol-5-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 774660
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(sc(nc1C)C)CC(=O)NCC1OC2(CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC1CCC2(O1)CCN(CC2)C(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-13(2)22-9-7-19(8-10-22)6-5-16(24-19)12-20-18(23)11-17-14(3)21-15(4)25-17/h13,16H,5-12H2,1-4H3,(H,20,23)
• InChIKey: QDXHGZBXXQVKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.580363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.164732
• LogD (pH = 7.4): -0.85893947
• Log P: 1.2159415
• 摩尔折射率: 100.872 cm^3
• 极化性: 39.383186 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5