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

• ChemBase编号: 838103
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ncnc1
• InChI: InChI=1S/C18H25N5O/c1-14-4-6-15(7-5-14)16-10-22(11-17(16)21(2)3)18(24)8-9-23-13-19-12-20-23/h4-7,12-13,16-17H,8-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ARJQXNJRYRCTNY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-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): -1.7471713
• LogD (pH = 7.4): -0.0036601282
• Log P: 1.1633871
• 摩尔折射率: 106.6734 cm^3
• 极化性: 36.1906 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: 0.82
• LOG S: -2.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5