(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 573784
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H23NO4/c1-2-3-13-10-18(11-14(13)17(19)20)9-12-4-5-15-16(8-12)22-7-6-21-15/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: LUYWUISPGSCFGF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0988936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2654357
• LogD (pH = 7.4): -0.2682108
• Log P: -0.2645754
• 摩尔折射率: 82.8586 cm^3
• 极化性: 32.52655 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.63
• LOG S: -5.74
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5