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

• ChemBase编号: 679597
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)nc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C15H23N3O2S/c1-11-16-14(10-21-11)15(20)18-7-12(13(8-18)9-19)6-17-4-2-3-5-17/h10,12-13,19H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: XWYNNQZNJYBVGF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4401658
• LogD (pH = 7.4): -2.039186
• Log P: -0.10101058
• 摩尔折射率: 83.6187 cm^3
• 极化性: 31.85605 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: -1.03
• LOG S: -1.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4