ethyl 3,5-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 426955
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C19H29N3O3/c1-5-25-19(24)17-13(3)16(14(4)20-17)18(23)21-10-15(11-21)22-9-7-6-8-12(22)2/h12,15,20H,5-11H2,1-4H3
• InChIKey: OGNHRODDODZBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.176156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22287823
• LogD (pH = 7.4): 1.9578276
• Log P: 2.518219
• 摩尔折射率: 98.812 cm^3
• 极化性: 37.32629 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5