(3S,4S)-4-cyclopropyl-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 527296
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(C2CC2)ocn1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C15H18N2O4/c18-14(12-13(9-3-4-9)21-7-16-12)17-5-10(8-1-2-8)11(6-17)15(19)20/h7-11H,1-6H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: CRCHMJRHZUGVCO-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2259173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65459424
• LogD (pH = 7.4): -2.3760612
• Log P: 0.63959473
• 摩尔折射率: 73.0562 cm^3
• 极化性: 27.787485 Å^3
• 极化表面积: 83.64 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: 1
• Log P: -0.15
• LOG S: -2.5
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4