8-{[3-(morpholin-4-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 849063
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(N3CCOCC3)ccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cccc(c1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c24-18-13-17(19(25)26)20(21-18)4-6-22(7-5-20)14-15-2-1-3-16(12-15)23-8-10-27-11-9-23/h1-3,12,17H,4-11,13-14H2,(H,21,24)(H,25,26)
• InChIKey: UPFXVGXYVDNWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(morpholin-4-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(morpholin-4-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-morpholin-4-ylbenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9074042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3712769
• LogD (pH = 7.4): -2.3818078
• Log P: -2.365636
• 摩尔折射率: 101.8002 cm^3
• 极化性: 39.029736 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.73
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4