4-[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 835947
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)([C@H]1N(Cc2cnc(nc2)C2CCCCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cnc(nc1)C1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-20(23-9-11-26-12-10-23)18-7-4-8-24(18)15-16-13-21-19(22-14-16)17-5-2-1-3-6-17/h13-14,17-18H,1-12,15H2/t18-/m0/s1
• InChIKey: VURWXGPGNOLXCI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5264324
• LogD (pH = 7.4): 1.8083194
• Log P: 1.9232525
• 摩尔折射率: 101.1526 cm^3
• 极化性: 39.16857 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4