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

• ChemBase编号: 657921
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCc1ccncc1
• InChI: InChI=1S/C16H22N2O2/c1-12-10-18(11-16(12,20)14-3-4-14)15(19)5-2-13-6-8-17-9-7-13/h6-9,12,14,20H,2-5,10-11H2,1H3/t12-,16+/m1/s1
• InChIKey: ADRLWMFDHUJDNQ-WBMJQRKESA-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(4-pyridinyl)propanoyl]-3-pyrrolidinol

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): 0.80350345
• LogD (pH = 7.4): 0.91832817
• Log P: 0.9200693
• 摩尔折射率: 76.5322 cm^3
• 极化性: 30.055815 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: 0.73
• LOG S: -0.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4