1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one

• ChemBase编号: 750355
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN2O2/c22-20-8-5-17(6-9-20)7-10-21(26)24-14-18(19(15-24)16-25)13-23-11-3-1-2-4-12-23/h5-6,8-9,18-19,25H,1-4,7,10-16H2/t18-,19-/m1/s1
• InChIKey: LHHRHYXDPZKBBX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7878603
• LogD (pH = 7.4): 0.28240883
• Log P: 2.6491976
• 摩尔折射率: 107.0008 cm^3
• 极化性: 41.708714 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6