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

• ChemBase编号: 507812
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)nc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C16H25N3O2S/c1-12-17-15(11-22-12)16(21)19-8-13(14(9-19)10-20)7-18-5-3-2-4-6-18/h11,13-14,20H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: IHIBVGLWGONBJI-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9532864
• LogD (pH = 7.4): -1.4758222
• Log P: 0.34355807
• 摩尔折射率: 88.2197 cm^3
• 极化性: 33.68935 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4