(3R,4R)-4-cyclobutyl-3-methyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol

• ChemBase编号: 570463
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)C1(N2CCCC2)CCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H34N2O2/c1-16-15-21(14-11-20(16,24)17-7-6-8-17)18(23)19(9-2-3-10-19)22-12-4-5-13-22/h16-17,24H,2-15H2,1H3/t16-,20+/m1/s1
• InChIKey: UPODZQFINSYXNS-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96201396
• LogD (pH = 7.4): 0.6270719
• Log P: 2.2435067
• 摩尔折射率: 96.2556 cm^3
• 极化性: 38.00347 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3