(2R)-1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 476172
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)N)CCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C18H23N3O4S/c1-13-7-10-20(11-8-13)18(23)14-4-2-5-15(12-14)26(24,25)21-9-3-6-16(21)17(19)22/h2,4-5,7,12,16H,3,6,8-11H2,1H3,(H2,19,22)/t16-/m1/s1
• InChIKey: CDXQICSBSLFHJJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• 别名: 1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.799102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50112873
• LogD (pH = 7.4): 0.5011288
• Log P: 0.5011288
• 摩尔折射率: 99.4608 cm^3
• 极化性: 38.254185 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.32
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3