N-(1-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxopentan-2-yl)acetamide

• ChemBase编号: 817301
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(NC(=O)C)CCC)CC2)CCN(C)C
• Canonical SMILES: CCCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C)NC(=O)C
• InChI: InChI=1S/C18H32N4O4/c1-5-6-15(19-14(2)23)16(24)21-9-7-18(8-10-21)13-22(17(25)26-18)12-11-20(3)4/h15H,5-13H2,1-4H3,(H,19,23)
• InChIKey: OGKCNAOMTGIMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxopentan-2-yl)acetamide
• IUPAC传统名: N-(1-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-1-oxopentan-2-yl)acetamide
• 别名: N-[1-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}carbonyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.719327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3603432
• LogD (pH = 7.4): -1.6045128
• Log P: -0.50848424
• 摩尔折射率: 97.9673 cm^3
• 极化性: 38.325012 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7