methyl 8-(1-benzothiophen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 579370
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc2c(s1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H26N2O4S/c1-3-12-28-24-20(25)14-18(21(26)27-2)22(24)8-10-23(11-9-22)15-17-13-16-6-4-5-7-19(16)29-17/h3-7,13,18H,1,8-12,14-15H2,2H3
• InChIKey: QEJZZKIRWCAIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(1-benzothiophen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(1-benzothiophen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(1-benzothien-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34335107
• LogD (pH = 7.4): 1.3371215
• Log P: 2.7344778
• 摩尔折射率: 111.6 cm^3
• 极化性: 44.76694 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.16
• LOG S: -5.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7