(3S,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 549376
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: N1(C(=O)C2(CC2)COC)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H23NO4/c1-9(2)10-6-15(7-11(10)12(16)17)13(18)14(4-5-14)8-19-3/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: LLGJWDLCLMSHFX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[1-(methoxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5005565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.043369588
• LogD (pH = 7.4): -1.8122933
• Log P: 0.9962397
• 摩尔折射率: 69.9335 cm^3
• 极化性: 27.52776 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5