(3S,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 729359
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C[C@H]([C@@H](C1)C1CC1)C(=O)O)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H26N2O4/c22-18(21-11-16(13-3-4-13)17(12-21)19(23)24)14-5-7-20(8-6-14)10-15-2-1-9-25-15/h1-2,9,13-14,16-17H,3-8,10-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: PEEGTMPXRHVNCS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0920835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6233212
• LogD (pH = 7.4): -1.6583364
• Log P: -1.61534
• 摩尔折射率: 92.435 cm^3
• 极化性: 35.913937 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5