(3R,4S)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 610005
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: n1c(onc1CCOC)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H28N4O2/c1-11(2)12-8-19(9-13(12)18(3)4)10-15-16-14(17-21-15)6-7-20-5/h11-13H,6-10H2,1-5H3/t12-,13+/m1/s1
• InChIKey: RDOLIGUVTNPPEP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0308917
• LogD (pH = 7.4): -0.7760823
• Log P: 1.5360141
• 摩尔折射率: 84.4727 cm^3
• 极化性: 32.3201 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.39
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7