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

• ChemBase编号: 653779
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C21H31FN2O2/c22-20-7-5-6-17(12-20)8-9-21(26)24-14-18(19(15-24)16-25)13-23-10-3-1-2-4-11-23/h5-7,12,18-19,25H,1-4,8-11,13-16H2/t18-,19-/m1/s1
• InChIKey: XKTKLORJONYFIR-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-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(3-fluorophenyl)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): -1.249203
• LogD (pH = 7.4): -0.17893389
• Log P: 2.187855
• 摩尔折射率: 102.4124 cm^3
• 极化性: 39.502354 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: 2.79
• LOG S: -4.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6