N-[(3R,5S)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 739831
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)[C@H]1NC[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)[C@H]1NC[C@@H](C1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c25-20(19-7-4-12-27-19)23-17-13-18(22-14-17)21(26)24-10-8-16(9-11-24)15-5-2-1-3-6-15/h1-8,12,17-18,22H,9-11,13-14H2,(H,23,25)/t17-,18+/m1/s1
• InChIKey: CRCAKCLBUASYKY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide
• 别名: N-{(3R,5S)-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrrolidin-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.12212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8564246
• LogD (pH = 7.4): -0.38582027
• Log P: 1.1822069
• 摩尔折射率: 102.6421 cm^3
• 极化性: 39.15526 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4