(3R,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 594609
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(noc1C1CCCC1)CN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-20(2)15-10-21(9-14(15)12-7-8-12)11-16-18-17(22-19-16)13-5-3-4-6-13/h12-15H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JPZJHLBHYFRHRQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8843164
• LogD (pH = 7.4): 0.35394934
• Log P: 2.6600447
• 摩尔折射率: 88.1189 cm^3
• 极化性: 33.84549 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.28
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5