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

• ChemBase编号: 390511
• 分子式: C23H26N4O2S2
• 平均质量: 454.60814
• 单一同位素质量: 454.14971809
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2S2/c28-21(19-16-31-22(26-19)20-2-1-13-30-20)25-14-18-3-6-23(29-18)7-11-27(12-8-23)15-17-4-9-24-10-5-17/h1-2,4-5,9-10,13,16,18H,3,6-8,11-12,14-15H2,(H,25,28)
• InChIKey: LMWDJDQHQREYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20037328
• LogD (pH = 7.4): 1.5470306
• Log P: 2.7700882
• 摩尔折射率: 132.9121 cm^3
• 极化性: 47.785774 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: 1.77
• LOG S: -5.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6