6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 360508
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C1(C2(C1)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(/C=C/CN2CCC3(CC2)CC3C(=O)N(Cc2cscn2)C)ccc1O
• InChI: InChI=1S/C23H29N3O3S/c1-25(14-18-15-30-16-24-18)22(28)19-13-23(19)7-10-26(11-8-23)9-3-4-17-5-6-20(27)21(12-17)29-2/h3-6,12,15-16,19,27H,7-11,13-14H2,1-2H3/b4-3+
• InChIKey: FLRWCJSFOQWDJZ-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.001192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32777208
• LogD (pH = 7.4): 1.4442334
• Log P: 2.2492478
• 摩尔折射率: 119.8812 cm^3
• 极化性: 45.873184 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.09
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6