(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 693847
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cn1)N1CCCC1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)10-17-14-22(9-6-19(17,3)24)13-16-11-20-18(21-12-16)23-7-4-5-8-23/h11-12,15,17,24H,4-10,13-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: IQBHXYQVOOADPZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28693867
• LogD (pH = 7.4): 1.4843843
• Log P: 2.4378757
• 摩尔折射率: 99.7101 cm^3
• 极化性: 37.986153 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5