(3R,4R)-3-cyclobutyl-4-methyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 832223
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-12-22(13-19(14,24)16-3-2-4-16)17-6-5-15(11-20-17)18(23)21-7-9-25-10-8-21/h5-6,11,14,16,24H,2-4,7-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: OBQKFIYKSCYDQK-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[5-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3424175
• LogD (pH = 7.4): 1.42277
• Log P: 1.4239048
• 摩尔折射率: 96.2974 cm^3
• 极化性: 36.491325 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3