(3R,4R)-3-cyclobutyl-4-methyl-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 713214
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(=O)C2CCN(CC2)C2CCOCC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H34N2O3/c1-15-13-22(14-20(15,24)17-3-2-4-17)19(23)16-5-9-21(10-6-16)18-7-11-25-12-8-18/h15-18,24H,2-14H2,1H3/t15-,20+/m1/s1
• InChIKey: PWZVNXXJXANUHE-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6530669
• LogD (pH = 7.4): -1.432488
• Log P: 0.7512138
• 摩尔折射率: 98.169 cm^3
• 极化性: 38.702003 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3