N-methyl-N-({1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 580064
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C(N1CC(=CCC1)CN(C(=O)c1occc1)C)C)N1CCCC1
• Canonical SMILES: CC(C(=O)N1CCCC1)N1CCC=C(C1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-15(18(23)21-9-3-4-10-21)22-11-5-7-16(14-22)13-20(2)19(24)17-8-6-12-25-17/h6-8,12,15H,3-5,9-11,13-14H2,1-2H3
• InChIKey: RZWYXQGRQXCQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-N-{[1-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1305963
• LogD (pH = 7.4): 0.45148823
• Log P: 0.740128
• 摩尔折射率: 97.9439 cm^3
• 极化性: 36.865322 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5