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

• ChemBase编号: 540063
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1nc([nH]c1)CCCC)C)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H27N3O/c1-3-4-5-15-17-8-14(18-15)10-19-9-12(2)16(20,11-19)13-6-7-13/h8,12-13,20H,3-7,9-11H2,1-2H3,(H,17,18)/t12-,16+/m1/s1
• InChIKey: ZWOFZDKUFCVHDI-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59648734
• LogD (pH = 7.4): 1.0839474
• Log P: 2.0321517
• 摩尔折射率: 80.4098 cm^3
• 极化性: 31.689558 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.24
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6