(3R,4S)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 441318
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c20-18-11-23(10-17(18)14-5-2-1-3-6-14)19(25)15-7-4-8-16(9-15)24-12-21-22-13-24/h1-9,12-13,17-18H,10-11,20H2/t17-,18+/m1/s1
• InChIKey: BMCKQPJRAMGMQK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-phenyl-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.063572
• LogD (pH = 7.4): -0.742144
• Log P: 0.83829665
• 摩尔折射率: 108.1222 cm^3
• 极化性: 37.125164 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.11
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3