N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 640922
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1nccs1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nccs1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c28-22(26-18-24(8-13-29-14-9-24)19-4-2-1-3-5-19)20-16-23(20)6-11-27(12-7-23)17-21-25-10-15-30-21/h1-5,10,15,20H,6-9,11-14,16-18H2,(H,26,28)
• InChIKey: YAACJZDLBAGVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.359112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5032482
• LogD (pH = 7.4): 1.9856417
• Log P: 2.193378
• 摩尔折射率: 119.245 cm^3
• 极化性: 46.560276 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6