4-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propoxy)benzamide

• ChemBase编号: 628580
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCOc1ccc(C(=O)N)cc1)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H25N3O4/c1-20-13-18(25-17(20)23)7-10-21(11-8-18)9-2-12-24-15-5-3-14(4-6-15)16(19)22/h3-6H,2,7-13H2,1H3,(H2,19,22)
• InChIKey: GNRKDUQKZTWPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propoxy)benzamide
• IUPAC传统名: 4-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propoxy)benzamide
• 别名: 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)propoxy]benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.576827
• LogD (pH = 7.4): -0.8435163
• Log P: 0.37005448
• 摩尔折射率: 93.7506 cm^3
• 极化性: 36.09819 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.619182
• 质子受体: 4