1-[2-(dimethylamino)ethyl]-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 847945
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(C(=O)N2CCC(Cc3nc(no3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)Cc1onc(n1)C)C
• InChI: InChI=1S/C18H29N5O3/c1-13-19-16(26-20-13)10-14-4-6-22(7-5-14)18(25)15-11-17(24)23(12-15)9-8-21(2)3/h14-15H,4-12H2,1-3H3
• InChIKey: AXGIHFLGCPXIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1703115
• LogD (pH = 7.4): -1.3875812
• Log P: -0.2877826
• 摩尔折射率: 98.9277 cm^3
• 极化性: 37.294544 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.67
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6