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

• ChemBase编号: 422627
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(nc(s1)N)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C16H26N4O3S/c1-2-13-14(24-16(17)18-13)15(22)20-8-11(12(9-20)10-21)7-19-3-5-23-6-4-19/h11-12,21H,2-10H2,1H3,(H2,17,18)/t11-,12-/m1/s1
• InChIKey: XXMLUVJBEAMERZ-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.269722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0094228
• LogD (pH = 7.4): -0.58673084
• Log P: -0.41455406
• 摩尔折射率: 94.2597 cm^3
• 极化性: 35.570293 Å^3
• 极化表面积: 91.92 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: 2
• Log P: -1.85
• LOG S: -1.51
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5