(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 821675
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-2-18(24)7-10-21(12-16(18)22)17(23)13-5-6-15(14(19)11-13)20-8-3-4-9-20/h5-6,11,16,22,24H,2-4,7-10,12H2,1H3/t16-,18-/m1/s1
• InChIKey: IDTQTPVPTCHUBI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8199824
• LogD (pH = 7.4): 1.8199877
• Log P: 1.8199883
• 摩尔折射率: 95.6878 cm^3
• 极化性: 36.24914 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3