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

• ChemBase编号: 364896
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)CCCC2)N
• InChI: InChI=1S/C15H21N3O2S/c1-17-14(19)11-7-10(16)8-18(11)15(20)13-6-9-4-2-3-5-12(9)21-13/h6,10-11H,2-5,7-8,16H2,1H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: OANRNBOETMFTOK-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.350694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9129338
• LogD (pH = 7.4): -0.7108602
• Log P: 1.0267043
• 摩尔折射率: 82.3052 cm^3
• 极化性: 31.402203 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2