(1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide

• ChemBase编号: 602846
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C14H22N4OS/c15-11-3-2-10(8-11)13(19)16-6-4-12-9-20-14-17-5-1-7-18(12)14/h9-11H,1-8,15H2,(H,16,19)/t10-,11+/m0/s1
• InChIKey: PMOXOLKKZQGNKI-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7744255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8395405
• LogD (pH = 7.4): -3.1841028
• Log P: -0.44765496
• 摩尔折射率: 83.3341 cm^3
• 极化性: 31.779533 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4