(3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 452717
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H23N3O2/c1-10-9-19(7-6-16(10,3)21)15(20)13-8-17-14(12-4-5-12)18-11(13)2/h8,10,12,21H,4-7,9H2,1-3H3/t10-,16+/m1/s1
• InChIKey: KLBSWVHHHAHSGV-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6972136
• LogD (pH = 7.4): 0.6973069
• Log P: 0.69730806
• 摩尔折射率: 80.9881 cm^3
• 极化性: 30.657196 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.72
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2