3-methyl-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)but-2-enamide

• ChemBase编号: 709607
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C18H33N3O2/c1-15(2)11-17(22)19-12-16-5-6-20(13-16)14-18(3,4)21-7-9-23-10-8-21/h11,16H,5-10,12-14H2,1-4H3,(H,19,22)
• InChIKey: BXDOOHWUKDAURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)but-2-enamide
• 别名: 3-methyl-N-{[1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 16.229345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.32999
• LogD (pH = 7.4): -1.240924
• Log P: 1.1613677
• 摩尔折射率: 95.6857 cm^3
• 极化性: 37.136745 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6