(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 647866
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)CCCC2)N)CC
• InChI: InChI=1S/C18H27N3O2S/c1-3-20(4-2)17(22)14-10-13(19)11-21(14)18(23)16-9-12-7-5-6-8-15(12)24-16/h9,13-14H,3-8,10-11,19H2,1-2H3/t13-,14+/m1/s1
• InChIKey: AGUWQXLNEOOBAQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97564095
• LogD (pH = 7.4): 0.22643578
• Log P: 1.9639963
• 摩尔折射率: 96.6991 cm^3
• 极化性: 36.904762 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.14
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4