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

• ChemBase编号: 431954
• 分子式: C15H28N4O3
• 平均质量: 312.40782
• 单一同位素质量: 312.21614078
• SMILES: N1(C(=O)CN(C(=O)N)C)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CN(C(=O)N)C
• InChI: InChI=1S/C15H28N4O3/c1-17(15(16)22)10-14(21)19-8-12(6-13(9-19)11-20)7-18-4-2-3-5-18/h12-13,20H,2-11H2,1H3,(H2,16,22)/t12-,13-/m1/s1
• InChIKey: ZZWHDPWUQCVYPY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1-methylurea
• IUPAC传统名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1-methylurea
• 别名: N-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]-2-oxoethyl}-N-methylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.236273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2899294
• LogD (pH = 7.4): -4.0414233
• Log P: -1.8934768
• 摩尔折射率: 84.649 cm^3
• 极化性: 32.643272 Å^3
• 极化表面积: 90.11 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: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.44
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5