(2S,4S)-4-amino-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 842173
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCSc1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C17H23N3O4S/c1-19-17(22)13-8-11(18)10-20(13)16(21)4-7-25-12-2-3-14-15(9-12)24-6-5-23-14/h2-3,9,11,13H,4-8,10,18H2,1H3,(H,19,22)/t11-,13-/m0/s1
• InChIKey: SNQKZGBLQGUQST-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.215758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3155982
• LogD (pH = 7.4): -2.1138086
• Log P: -0.3758858
• 摩尔折射率: 95.2883 cm^3
• 极化性: 37.509747 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5