1-{3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 518987
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O3/c1-16(25)17-7-6-8-18(11-17)21(26)23-13-19(20(14-23)15-24)12-22-9-4-2-3-5-10-22/h6-8,11,19-20,24H,2-5,9-10,12-15H2,1H3/t19-,20-/m1/s1
• InChIKey: PVGINRVQAAKFOQ-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0531998
• LogD (pH = 7.4): -0.490243
• Log P: 1.1780664
• 摩尔折射率: 103.9464 cm^3
• 极化性: 39.68096 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5