1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 602506
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1nccnc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCc1cnccn1
• InChI: InChI=1S/C15H21N3O2/c1-11-9-18(10-15(11,20)12-2-3-12)14(19)5-4-13-8-16-6-7-17-13/h6-8,11-12,20H,2-5,9-10H2,1H3/t11-,15+/m1/s1
• InChIKey: XWUGUQPSUAXDBP-ABAIWWIYSA-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-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42369187
• LogD (pH = 7.4): -0.4236874
• Log P: -0.4236872
• 摩尔折射率: 73.9515 cm^3
• 极化性: 29.176323 Å^3
• 极化表面积: 66.32 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: -0.28
• LOG S: -2.28
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4