(3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 579051
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1nc(ncc1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-12-24(13-20(14,26)16-7-6-8-16)18(25)17-11-21-19(22-15(17)2)23-9-4-3-5-10-23/h11,14,16,26H,3-10,12-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: CRAGGVZCIUZRLA-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0018058
• LogD (pH = 7.4): 2.0026217
• Log P: 2.0026321
• 摩尔折射率: 102.4101 cm^3
• 极化性: 38.50767 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.933837
• 质子受体: 5