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

• ChemBase编号: 380866
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3C[C@@H](CC3)N)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)n1nnc(c1)CN1CC[C@H](C1)N
• InChI: InChI=1S/C19H28N6OS/c1-2-18-9-14(13-27-18)19(26)24-7-4-17(5-8-24)25-12-16(21-22-25)11-23-6-3-15(20)10-23/h9,12-13,15,17H,2-8,10-11,20H2,1H3/t15-/m1/s1
• InChIKey: YZORKYDCAZROEK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[1-(5-ethylthiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-({1-[1-(5-ethylthiophene-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• 别名: (3R)-1-[(1-{1-[(5-ethyl-3-thienyl)carbonyl]piperidin-4-yl}-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): -1.8886982
• LogD (pH = 7.4): -0.9648658
• Log P: 1.173063
• 摩尔折射率: 118.9342 cm^3
• 极化性: 40.98124 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: 0.04
• LOG S: -3.38
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5