(2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 658499
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c2c(cncc2)ccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1ccnc2)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-19(2)14-8-16(17(21)22)20(11-14)10-13-5-3-4-12-9-18-7-6-15(12)13/h3-7,9,14,16H,8,10-11H2,1-2H3,(H,21,22)/t14-,16+/m1/s1
• InChIKey: GWNDNKWBFGTHLF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.44
• LOG S: -4.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.8927109
• LogD (pH = 7.4): -1.3988925
• Log P: -1.3923056
• 摩尔折射率: 85.3096 cm^3
• 极化性: 34.512756 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.6431897
• 质子受体: 5
• 质子供体: 1