1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 412571
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N2O2S/c1-10-7-17(8-15(10,19)12-3-4-12)14(18)6-5-13-11(2)16-9-20-13/h9-10,12,19H,3-8H2,1-2H3/t10-,15+/m1/s1
• InChIKey: IMLWFHBGIWTGOF-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0600106
• LogD (pH = 7.4): 1.0603397
• Log P: 1.0603441
• 摩尔折射率: 78.4271 cm^3
• 极化性: 30.519941 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4