(2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 761084
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCN(C)C)c1c(C)cccc1)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-13-8-6-7-9-14(13)16-15(17(23)20-10-11-21(3)4)12-19(2,18(24)25)22(16)5/h6-9,15-16H,10-12H2,1-5H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: LPPANBBRMZAGFP-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.568755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7845414
• LogD (pH = 7.4): -2.0350873
• Log P: -1.030129
• 摩尔折射率: 98.2202 cm^3
• 极化性: 38.233147 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.97
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6