[(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 670988
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(nc(s1)N)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C17H28N4O2S/c1-12-15(24-17(18)19-12)16(23)21-9-13(14(10-21)11-22)8-20-6-4-2-3-5-7-20/h13-14,22H,2-11H2,1H3,(H2,18,19)/t13-,14-/m1/s1
• InChIKey: ZXLWNWDLJXMYCJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.273938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0318136
• LogD (pH = 7.4): -1.9115763
• Log P: 0.39834532
• 摩尔折射率: 97.3013 cm^3
• 极化性: 36.672554 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4