(2S,4S)-4-amino-1-(1,4-dithiepan-6-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 835931
• 分子式: C11H21N3OS2
• 平均质量: 275.43394
• 单一同位素质量: 275.11260431
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C1CSCCSC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1CSCCSC1)N
• InChI: InChI=1S/C11H21N3OS2/c1-13-11(15)10-4-8(12)5-14(10)9-6-16-2-3-17-7-9/h8-10H,2-7,12H2,1H3,(H,13,15)/t8-,10-/m0/s1
• InChIKey: GWWCFOPRKZXCAN-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1,4-dithiepan-6-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(1,4-dithiepan-6-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(1,4-dithiepan-6-yl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.815647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9960463
• LogD (pH = 7.4): -2.557761
• Log P: -0.5983299
• 摩尔折射率: 75.4127 cm^3
• 极化性: 29.92158 Å^3
• 极化表面积: 58.36 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: -0.09
• LOG S: -2.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2