(3R,4R)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 789075
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H26N2O4/c1-13-11-20(12-18(13,2)22)17(21)14-4-5-16(23-3)15(10-14)19-6-8-24-9-7-19/h4-5,10,13,22H,6-9,11-12H2,1-3H3/t13-,18+/m1/s1
• InChIKey: GCDCAVJDRSPLOY-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[4-methoxy-3-(4-morpholinyl)benzoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0211102
• LogD (pH = 7.4): 1.0211104
• Log P: 1.0211104
• 摩尔折射率: 92.8096 cm^3
• 极化性: 35.11489 Å^3
• 极化表面积: 62.24 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: 0.2
• LOG S: -3.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3