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

• ChemBase编号: 536527
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2c(s1)CCCC2)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-22(5-2)19(24)15-11-14(12-21(15)3)20-18(23)17-10-13-8-6-7-9-16(13)25-17/h10,14-15H,4-9,11-12H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: FCURFXBKCLMXQG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3647561
• LogD (pH = 7.4): 2.482684
• Log P: 2.5559485
• 摩尔折射率: 101.8717 cm^3
• 极化性: 38.74108 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5