(3S,4S)-4-cyclopropyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 674215
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H24N2O5/c21-17(20-9-15(12-1-2-12)16(10-20)18(22)23)13-7-14(25-11-13)8-19-3-5-24-6-4-19/h7,11-12,15-16H,1-6,8-10H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: CDHULMJWKWLVKH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[5-(4-morpholinylmethyl)-3-furoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5532603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5965716
• LogD (pH = 7.4): -2.7061193
• Log P: -1.5187445
• 摩尔折射率: 90.3838 cm^3
• 极化性: 34.607437 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5