(3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 795351
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H31N3O3/c21-13-15-12-20(17(22)18-16-4-2-1-3-5-16)11-14(15)10-19-6-8-23-9-7-19/h14-16,21H,1-13H2,(H,18,22)/t14-,15-/m1/s1
• InChIKey: QQSYIZWYLVMVQA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclohexyl-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.112242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6840755
• LogD (pH = 7.4): -0.24152595
• Log P: -0.05778971
• 摩尔折射率: 89.7922 cm^3
• 极化性: 35.056473 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.93
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4