methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 439614
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cnccc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccnc1)C(=O)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-11-26-22-17(23)12-16(18(24)25-2)19(22)6-9-21(10-7-19)14-15-5-4-8-20-13-15/h3-5,8,13,16H,1,6-7,9-12,14H2,2H3
• InChIKey: TXZOANMTUBBAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(3-pyridinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8154405
• LogD (pH = 7.4): -0.073951066
• Log P: 0.5083411
• 摩尔折射率: 96.3189 cm^3
• 极化性: 37.725258 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.96
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7