(2S,4S)-4-amino-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 453183
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C16H21N3O4/c1-18-16(21)12-7-11(17)8-19(12)15(20)5-3-10-2-4-13-14(6-10)23-9-22-13/h2,4,6,11-12H,3,5,7-9,17H2,1H3,(H,18,21)/t11-,12-/m0/s1
• InChIKey: DPFVUNRAMHODOE-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3626156
• LogD (pH = 7.4): -2.160826
• Log P: -0.42290315
• 摩尔折射率: 82.4143 cm^3
• 极化性: 32.624054 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.75
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4