1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 646210
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(20-9-5-4-6-10-20)16-21(26)24-14-18(19(15-24)17-25)13-23-11-7-2-3-8-12-23/h4-6,9-10,18-19,25H,2-3,7-8,11-17H2,1H3/t18-,19-/m1/s1
• InChIKey: MNXHJXPFAWAQMK-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]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8881949
• LogD (pH = 7.4): -0.8179254
• Log P: 1.5488632
• 摩尔折射率: 106.8006 cm^3
• 极化性: 40.989803 Å^3
• 极化表面积: 47.02 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: 2.32
• LOG S: -3.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6