N-({8-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 447511
• 分子式: C22H28FN3O3S
• 平均质量: 433.5394232
• 单一同位素质量: 433.18354099
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc(c(cc3)F)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C22H28FN3O3S/c1-15-25-19(14-30-15)21(27)24-12-17-5-6-22(29-17)7-9-26(10-8-22)13-16-3-4-18(23)20(11-16)28-2/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,24,27)
• InChIKey: YTXPFDPOAWMTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({8-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[8-(4-fluoro-3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4889297
• LogD (pH = 7.4): 1.2771307
• Log P: 2.2939377
• 摩尔折射率: 114.1978 cm^3
• 极化性: 43.72218 Å^3
• 极化表面积: 63.69 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: 3.26
• LOG S: -5.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5