3-cyclopentyl-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 659854
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(C(=O)CCC2CCCC2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCC1CCCC1
• InChI: InChI=1S/C16H30N2O2/c1-17(2)9-14-10-18(11-15(14)12-19)16(20)8-7-13-5-3-4-6-13/h13-15,19H,3-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FIONWPIFHXGECE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-(3-cyclopentylpropanoyl)-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5200331
• LogD (pH = 7.4): -1.0372983
• Log P: 0.77341336
• 摩尔折射率: 81.9074 cm^3
• 极化性: 32.094196 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: 1.24
• LOG S: -2.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6