(2S,3S)-2-amino-1-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methylpentan-1-one

• ChemBase编号: 329812
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)C1CCCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1)N)C
• InChI: InChI=1S/C19H33N5O/c1-3-14(2)18(20)19(25)23-10-8-15(9-11-23)12-24-13-17(21-22-24)16-6-4-5-7-16/h13-16,18H,3-12,20H2,1-2H3/t14-,18-/m0/s1
• InChIKey: CJVNMWNMSGLFQO-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-1-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methylpentan-1-one
• IUPAC传统名: (2S,3S)-2-amino-1-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methylpentan-1-one
• 别名: (2S,3S)-1-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methyl-1-oxopentan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20374618
• LogD (pH = 7.4): 1.3840302
• Log P: 2.5115333
• 摩尔折射率: 110.5016 cm^3
• 极化性: 38.6869 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6