(3R,4R)-3-cyclobutyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 741552
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: n1(c(CN2C[C@]([C@@H](C2)C)(C2CCC2)O)cnc1)C1CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H25N3O/c1-12-8-18(10-16(12,20)13-3-2-4-13)9-15-7-17-11-19(15)14-5-6-14/h7,11-14,20H,2-6,8-10H2,1H3/t12-,16+/m1/s1
• InChIKey: DRICUCJVMFGAQU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.727438
• LogD (pH = 7.4): -0.12679645
• Log P: 1.2917523
• 摩尔折射率: 79.2488 cm^3
• 极化性: 30.956821 Å^3
• 极化表面积: 41.29 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: 0.7
• LOG S: -0.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4