(3S,4S)-4-cyclopropyl-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 767029
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCN1CCOCC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C16H26N2O4/c19-15(2-1-5-17-6-8-22-9-7-17)18-10-13(12-3-4-12)14(11-18)16(20)21/h12-14H,1-11H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: NXTHAOXLKODORO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.971065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5957255
• LogD (pH = 7.4): -2.9154959
• Log P: -2.6041038
• 摩尔折射率: 81.6631 cm^3
• 极化性: 32.00418 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.16
• LOG S: -2.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6