(3R)-1-[(1-{[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 704787
• 分子式: C20H30N6OS
• 平均质量: 402.5568
• 单一同位素质量: 402.22018061
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCC(Cn2nnc(c2)CN2C[C@@H](CC2)N)CC1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C20H30N6OS/c1-14-9-19(28-15(14)2)20(27)25-7-3-16(4-8-25)10-26-13-18(22-23-26)12-24-6-5-17(21)11-24/h9,13,16-17H,3-8,10-12,21H2,1-2H3/t17-/m1/s1
• InChIKey: XPPBIYDCOURLKA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-[(1-{[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3R)-1-{[1-({1-[(4,5-dimethyl-2-thienyl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2426937
• LogD (pH = 7.4): -0.30342862
• Log P: 1.8349559
• 摩尔折射率: 124.0535 cm^3
• 极化性: 42.663227 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.63
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5