(3R,4R)-3-cyclobutyl-4-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 759621
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H25NO4/c1-12-8-16-17(24-7-6-23-16)9-15(12)18(21)20-10-13(2)19(22,11-20)14-4-3-5-14/h8-9,13-14,22H,3-7,10-11H2,1-2H3/t13-,19+/m1/s1
• InChIKey: HKLOQOUHOQAHBL-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.18413
• LogD (pH = 7.4): 2.1841302
• Log P: 2.1841302
• 摩尔折射率: 90.6363 cm^3
• 极化性: 34.988567 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2