3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide

• ChemBase编号: 825352
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(NC1CC2(OC1)CCNCC2)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C17H25N3O2/c1-20(2)15-5-3-4-13(10-15)16(21)19-14-11-17(22-12-14)6-8-18-9-7-17/h3-5,10,14,18H,6-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: WZJDVXPXYLBSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• IUPAC传统名: 3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• 别名: 3-(dimethylamino)-N-1-oxa-8-azaspiro[4.5]dec-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.16922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6023653
• LogD (pH = 7.4): -1.8963814
• Log P: 0.6243593
• 摩尔折射率: 88.1178 cm^3
• 极化性: 33.475945 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3