(2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 361980
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)C)N(Cc1cocc1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1cocc1)C)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-22-11-16(21-18(24)14-4-3-5-15(20)8-14)9-17(22)19(25)23(2)10-13-6-7-26-12-13/h3-8,12,16-17H,9-11H2,1-2H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: PIVINDVGZNUTES-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-chlorobenzamido)-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3-chlorobenzoyl)amino]-N-(3-furylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.650891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70513076
• LogD (pH = 7.4): 1.7529958
• Log P: 1.813521
• 摩尔折射率: 99.9951 cm^3
• 极化性: 38.261032 Å^3
• 极化表面积: 65.79 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: 1.57
• LOG S: -3.28
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5