[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(pyridin-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 856345
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(nc(sc1)c1ccncc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-22(7-8-26-2)9-15-10-23(11-16(15)12-24)19(25)17-13-27-18(21-17)14-3-5-20-6-4-14/h3-6,13,15-16,24H,7-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MMXMRLARCYKEST-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.040781
• LogD (pH = 7.4): -1.4164889
• Log P: 0.13024953
• 摩尔折射率: 115.6252 cm^3
• 极化性: 40.88161 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8