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

• ChemBase编号: 726441
• 分子式: C16H26N4O5
• 平均质量: 354.40144
• 单一同位素质量: 354.19031995
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H26N4O5/c21-11-13-5-12(7-18-1-3-25-4-2-18)8-19(9-13)15(23)10-20-14(22)6-17-16(20)24/h12-13,21H,1-11H2,(H,17,24)/t12-,13+/m1/s1
• InChIKey: VCUJNQNZQRHTBD-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.046165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6032
• LogD (pH = 7.4): -3.0712974
• Log P: -2.8278375
• 摩尔折射率: 89.1893 cm^3
• 极化性: 34.622017 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: -2.68
• LOG S: -0.81
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5