N-({8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 337202
• 分子式: C22H26ClN3O4S
• 平均质量: 463.97754
• 单一同位素质量: 463.13325501
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(cc4c(c3)OCO4)Cl)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H26ClN3O4S/c1-14-25-18(12-31-14)21(27)24-10-16-2-3-22(30-16)4-6-26(7-5-22)11-15-8-19-20(9-17(15)23)29-13-28-19/h8-9,12,16H,2-7,10-11,13H2,1H3,(H,24,27)
• InChIKey: CFVVEXHXVAEIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14092316
• LogD (pH = 7.4): 1.6326494
• Log P: 2.536185
• 摩尔折射率: 118.0899 cm^3
• 极化性: 45.909378 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.12
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5