(2S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 535433
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C16H27N3O4/c1-18(2)12-9-13(16(22)23)19(10-12)15(21)8-7-14(20)17-11-5-3-4-6-11/h11-13H,3-10H2,1-2H3,(H,17,20)(H,22,23)/t12-,13+/m1/s1
• InChIKey: YZGPIGUUGVREJI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[3-(cyclopentylcarbamoyl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-[4-(cyclopentylamino)-4-oxobutanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4429917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0630858
• LogD (pH = 7.4): -3.0716634
• Log P: -3.0612648
• 摩尔折射率: 84.7003 cm^3
• 极化性: 33.26359 Å^3
• 极化表面积: 89.95 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: -1.23
• LOG S: -1.83
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6