(3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 467604
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN(c1ncccc1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-16-14-25(15-22(16,27)17-8-6-9-17)21(26)19-12-7-13-23-20(19)24(2)18-10-4-3-5-11-18/h7,12-13,16-18,27H,3-6,8-11,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: YRYRRZUYVDNGCF-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2987216
• LogD (pH = 7.4): 3.439522
• Log P: 3.441676
• 摩尔折射率: 108.2371 cm^3
• 极化性: 41.301685 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4