1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 634477
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H32N4O3/c1-19-6-8-20(9-7-19)10-15-11-22(12-16(15)14-23)18(25)13-21-5-3-2-4-17(21)24/h15-16,23H,2-14H2,1H3/t15-,16-/m1/s1
• InChIKey: HKHIMISCZFRTCJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• 摩尔折射率: 97.3767 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.784839
• LogD (pH = 7.4): -3.0360084
• Log P: -1.8916063

Provided by Chembridge

• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.46