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

• ChemBase编号: 840302
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)15-10-22(11-16(15)21(3)4)12-17-19-20-18(23-17)14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CMJCELLRWIMRMH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3428862
• LogD (pH = 7.4): -0.14895204
• Log P: 2.1717768
• 摩尔折射率: 104.1066 cm^3
• 极化性: 36.465584 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: 2.0
• LOG S: -2.19
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5