1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 524073
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H29N3O4/c21-13-15-8-14(9-18-4-6-24-7-5-18)10-20(11-15)17(23)12-19-3-1-2-16(19)22/h14-15,21H,1-13H2/t14-,15-/m1/s1
• InChIKey: FPUBSTJIYKYSLJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.430036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7325888
• LogD (pH = 7.4): -2.2006733
• Log P: -1.9572263
• 摩尔折射率: 90.4011 cm^3
• 极化性: 35.16452 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.46
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5