(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 625381
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C18H25NO3/c1-12(2)18(21)11-19(10-13(18)3)17(20)15-6-7-16-14(9-15)5-4-8-22-16/h6-7,9,12-13,21H,4-5,8,10-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: HJIXDUITIVGPHE-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5035193
• LogD (pH = 7.4): 2.5035193
• Log P: 2.5035195
• 摩尔折射率: 86.2127 cm^3
• 极化性: 33.178596 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: 2.46
• LOG S: -3.51
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2