1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 405852
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCn1ncnc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C14H25N5O/c1-11(2)12-7-18(8-13(12)17(3)4)14(20)5-6-19-10-15-9-16-19/h9-13H,5-8H2,1-4H3/t12-,13+/m0/s1
• InChIKey: IMCAYBXKIOBSEB-QWHCGFSZSA-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]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.986308
• LogD (pH = 7.4): -1.4258901
• Log P: 0.2477495
• 摩尔折射率: 90.6868 cm^3
• 极化性: 30.366138 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5