1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 578077
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1CCCC(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C)c1ccncc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CCCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)16-12-25(13-17(16)24(3)4)19(26)7-5-6-18-22-20(23-27-18)15-8-10-21-11-9-15/h8-11,14,16-17H,5-7,12-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: FTMRBIFGJHTRBL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1156118
• LogD (pH = 7.4): 0.51335865
• Log P: 2.1887488
• 摩尔折射率: 115.6306 cm^3
• 极化性: 40.767487 Å^3
• 极化表面积: 75.36 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: 2.08
• LOG S: -3.69
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7