(3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 766948
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-10(2)17(22)9-20(8-11(17)3)16(21)14-7-18-15(13-5-6-13)19-12(14)4/h7,10-11,13,22H,5-6,8-9H2,1-4H3/t11-,17-/m1/s1
• InChIKey: NGDLXDDEJUSUAW-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.498268
• LogD (pH = 7.4): 1.498361
• Log P: 1.4983623
• 摩尔折射率: 85.1183 cm^3
• 极化性: 32.49369 Å^3
• 极化表面积: 66.32 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: 0.31
• LOG S: -2.99
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3