(2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 556841
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c2c(sc1)CCCC2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1csc2c1CCCC2)N
• InChI: InChI=1S/C15H21N3O2S/c1-17-14(19)12-6-9(16)7-18(12)15(20)11-8-21-13-5-3-2-4-10(11)13/h8-9,12H,2-7,16H2,1H3,(H,17,19)/t9-,12-/m0/s1
• InChIKey: JQIQCIBJRMOXEA-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.045376
• LogD (pH = 7.4): -0.84331304
• Log P: 0.89426494
• 摩尔折射率: 82.5211 cm^3
• 极化性: 31.396555 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: 0.06
• LOG S: -2.8
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2