4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 785783
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H22N2O3/c1-11-8-17(10-15(11,19)12-2-3-12)13(18)14(9-16)4-6-20-7-5-14/h11-12,19H,2-8,10H2,1H3/t11-,15+/m1/s1
• InChIKey: XGAHFOUVCQCVHP-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Log P: 0.085494764
• 摩尔折射率: 73.3144 cm^3
• 极化性: 28.580711 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.934361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.085494764
• LogD (pH = 7.4): 0.08549464

Provided by Chembridge

• Log P: -0.29
• LOG S: -2.56
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1