(3R,4R)-3-cyclopropyl-4-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 579911
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H23N3O2/c1-3-4-14-13(7-17-10-18-14)15(20)19-8-11(2)16(21,9-19)12-5-6-12/h7,10-12,21H,3-6,8-9H2,1-2H3/t11-,16+/m1/s1
• InChIKey: GTMNQUVQSAGOQE-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• 极化性: 30.73256 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.933805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.065956
• LogD (pH = 7.4): 1.0659716
• Log P: 1.065972
• 摩尔折射率: 80.5204 cm^3

Provided by Chembridge

• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.8