[(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 336024
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(nc(s1)N)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C18H31N5O2S/c1-13-16(26-18(19)20-13)17(25)23-10-14(8-15(11-23)12-24)9-22-5-3-4-21(2)6-7-22/h14-15,24H,3-12H2,1-2H3,(H2,19,20)/t14-,15+/m1/s1
• InChIKey: YEMCXTSITAWSRY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.283061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.218674
• LogD (pH = 7.4): -2.688596
• Log P: -0.5449415
• 摩尔折射率: 106.0748 cm^3
• 极化性: 40.03598 Å^3
• 极化表面积: 85.93 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: 5
• 质子供体: 2
• Log P: -1.46
• LOG S: -3.4
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 4