2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 484860
• 分子式: C16H20ClNO4
• 平均质量: 325.7873
• 单一同位素质量: 325.10808581
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H20ClNO4/c1-10-8-18(9-16(10,2)20)15(19)6-11-5-13-14(7-12(11)17)22-4-3-21-13/h5,7,10,20H,3-4,6,8-9H2,1-2H3/t10-,16+/m1/s1
• InChIKey: PMWPVJQZFBSEIY-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 82.6569 cm^3
• 极化性: 32.398914 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
• Acid pKa: 14.369426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3865808
• LogD (pH = 7.4): 1.3865808
• Log P: 1.386581