(3R,4R)-3-cyclobutyl-4-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 771085
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-5-13-8-14(18-17-13)15(20)19-9-11(2)16(21,10-19)12-6-4-7-12/h8,11-12,21H,3-7,9-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: XMRJZRDSPMNCIM-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(5-propyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• 极化性: 31.17206 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.766099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6580917
• LogD (pH = 7.4): 1.656415
• Log P: 1.6582361
• 摩尔折射率: 82.022 cm^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.92