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

• ChemBase编号: 464288
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(ccs2)C)CC1)CN1C[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H28N6OS/c1-14-5-9-27-18(14)19(26)24-7-2-15(3-8-24)10-25-13-17(21-22-25)12-23-6-4-16(20)11-23/h5,9,13,15-16H,2-4,6-8,10-12,20H2,1H3/t16-/m1/s1
• InChIKey: IYZOQDOTEOSSFM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{[1-(3-methylthiophene-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-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3R)-1-{[1-({1-[(3-methyl-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): -1.8885545
• LogD (pH = 7.4): -0.94928944
• Log P: 1.1890951
• 摩尔折射率: 118.9972 cm^3
• 极化性: 40.90513 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: 0.13
• LOG S: -3.46
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5