(3R,4R)-3-cyclobutyl-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol

• ChemBase编号: 606941
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H25N3O2/c1-13-10-19(12-17(13,22)14-4-2-5-14)15(21)16(6-7-16)11-20-9-3-8-18-20/h3,8-9,13-14,22H,2,4-7,10-12H2,1H3/t13-,17+/m1/s1
• InChIKey: ZAQHASFZMAAJBZ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9344425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2779905
• LogD (pH = 7.4): 1.2781224
• Log P: 1.2781242
• 摩尔折射率: 94.3422 cm^3
• 极化性: 32.57131 Å^3
• 极化表面积: 58.36 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: 0.82
• LOG S: -2.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4