{2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 406149
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(nc(cs1)CO)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1scc(n1)CO)N1CCOCC1
• InChI: InChI=1S/C19H31N3O3S/c1-24-14-19-4-2-17(21-6-8-25-9-7-21)10-15(19)3-5-22(13-19)18-20-16(11-23)12-26-18/h12,15,17,23H,2-11,13-14H2,1H3/t15-,17-,19+/m1/s1
• InChIKey: YXCPPEQYRILVEZ-SUMDDJOVSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.990142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.02986
• LogD (pH = 7.4): 0.74113095
• Log P: 1.5101079
• 摩尔折射率: 103.4188 cm^3
• 极化性: 40.07611 Å^3
• 极化表面积: 58.06 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: -0.58
• LOG S: -0.48
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5