(3S,4S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 435320
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(cc(o1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c22-18-13-20(12-17(18)21-8-4-5-9-21)11-15-10-16(19-23-15)14-6-2-1-3-7-14/h1-3,6-7,10,17-18,22H,4-5,8-9,11-13H2/t17-,18-/m0/s1
• InChIKey: STACEWMVHWJTRV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(3-phenylisoxazol-5-yl)methyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.184865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2565317
• LogD (pH = 7.4): 0.4374435
• Log P: 1.914614
• 摩尔折射率: 89.9082 cm^3
• 极化性: 36.059048 Å^3
• 极化表面积: 52.74 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: 1
• Log P: 0.41
• LOG S: -0.83
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4