(3R,4R)-3-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 546825
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: n1c(sc(c1C)C)CN1C[C@@](C2CC2)([C@@H](C1)C)O
• Canonical SMILES: Cc1sc(nc1C)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H22N2OS/c1-9-6-16(8-14(9,17)12-4-5-12)7-13-15-10(2)11(3)18-13/h9,12,17H,4-8H2,1-3H3/t9-,14+/m1/s1
• InChIKey: AUNNRMXFGCTDEW-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97506356
• LogD (pH = 7.4): 0.78272986
• Log P: 1.8656021
• 摩尔折射率: 73.8908 cm^3
• 极化性: 28.886911 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3