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

• ChemBase编号: 689911
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2S/c1-18-25-21(17-29-18)22(27)24-16-20-9-10-23(28-20)11-14-26(15-12-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,17,20H,5,8-16H2,1H3,(H,24,27)
• InChIKey: SLNGDTNXTUTPBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36628032
• LogD (pH = 7.4): 0.8385536
• Log P: 3.042137
• 摩尔折射率: 116.8742 cm^3
• 极化性: 45.089134 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7