(3R,5S)-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 366661
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c(snc1c1ccccc1)N1CCN(C(=O)[C@H]2NC[C@@H](C2)N)CC1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N6OS/c18-13-10-14(19-11-13)16(24)22-6-8-23(9-7-22)17-20-15(21-25-17)12-4-2-1-3-5-12/h1-5,13-14,19H,6-11,18H2/t13-,14+/m1/s1
• InChIKey: LCERPKYUEZUPTN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]pyrrolidin-3-amine
• 别名: (3R,5S)-5-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.195338
• LogD (pH = 7.4): -0.9327629
• Log P: 1.3848581
• 摩尔折射率: 109.11 cm^3
• 极化性: 38.031666 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3