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

• ChemBase编号: 477584
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H33N3O2S/c1-14(2)19-21-15(3)18(26-19)20(25)23-11-16(17(12-23)13-24)10-22-8-6-4-5-7-9-22/h14,16-17,24H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: YHNNNLJTWDSHPO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5145569
• LogD (pH = 7.4): -0.37705982
• Log P: 1.9096081
• 摩尔折射率: 106.7697 cm^3
• 极化性: 40.95547 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5