(3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 610802
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(c2nc(ncc2CCC)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C16H25N3O/c1-4-5-13-8-17-12(3)18-15(13)19-9-11(2)16(20,10-19)14-6-7-14/h8,11,14,20H,4-7,9-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: SKSVROPOTMYVFP-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.936819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4045084
• LogD (pH = 7.4): 3.0138943
• Log P: 3.032221
• 摩尔折射率: 81.4389 cm^3
• 极化性: 30.779182 Å^3
• 极化表面积: 49.25 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: 2.13
• LOG S: -3.03
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4