(3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 519066
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H30N2O3/c1-15-12-22(14-20(15,24)17-4-2-5-17)19(23)16-7-9-21(10-8-16)13-18-6-3-11-25-18/h3,6,11,15-17,24H,2,4-5,7-10,12-14H2,1H3/t15-,20+/m1/s1
• InChIKey: BUPIJJRJXFKALK-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.93446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0944431
• LogD (pH = 7.4): 0.67933327
• Log P: 1.5747474
• 摩尔折射率: 96.697 cm^3
• 极化性: 37.82848 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4