2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-chlorophenol

• ChemBase编号: 358265
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-16-5-6-17(18(24)9-16)19(25)22-11-14(15(12-22)13-23)10-21-7-3-1-2-4-8-21/h5-6,9,14-15,23-24H,1-4,7-8,10-13H2/t14-,15-/m1/s1
• InChIKey: VDPBKVMADYEHJX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-chlorophenol
• IUPAC传统名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-chlorophenol
• 别名: 2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.384328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43412617
• LogD (pH = 7.4): 1.0002798
• Log P: 1.2290512
• 摩尔折射率: 100.3293 cm^3
• 极化性: 38.448513 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.27
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4