(3R,4R)-3-cyclobutyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 385816
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H25NO3/c1-13-11-20(12-19(13,22)16-5-2-6-16)18(21)15-7-8-17-14(10-15)4-3-9-23-17/h7-8,10,13,16,22H,2-6,9,11-12H2,1H3/t13-,19+/m1/s1
• InChIKey: UYMOCWSHJGGHFH-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.484362
• LogD (pH = 7.4): 2.4843621
• Log P: 2.4843621
• 摩尔折射率: 89.0115 cm^3
• 极化性: 34.292915 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2