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

• ChemBase编号: 372186
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H29N3O2/c1-15-13-23(14-20(15,25)17-3-2-4-17)18-7-11-22(12-8-18)19(24)16-5-9-21-10-6-16/h5-6,9-10,15,17-18,25H,2-4,7-8,11-14H2,1H3/t15-,20+/m1/s1
• InChIKey: XTJIKIASIFUKIF-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(1-isonicotinoyl-4-piperidinyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.95504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5018835
• LogD (pH = 7.4): -1.6453646
• Log P: 0.96671003
• 摩尔折射率: 97.9319 cm^3
• 极化性: 38.004475 Å^3
• 极化表面积: 56.67 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: 0.72
• LOG S: -2.32
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3