(3R,4R)-3-cyclopropyl-4-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-3-ol

• ChemBase编号: 510832
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCCn1c(ncc1)C)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C15H25N3O/c1-12-10-17(11-15(12,19)14-4-5-14)7-3-8-18-9-6-16-13(18)2/h6,9,12,14,19H,3-5,7-8,10-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: ATIQJOLCUBEZNA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-pyrrolidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.955624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.643537
• LogD (pH = 7.4): -2.0024636
• Log P: 0.7218903
• 摩尔折射率: 76.3416 cm^3
• 极化性: 29.769854 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.87
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5