4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 857952
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1
• InChI: InChI=1S/C18H23N5O2/c19-12-18(4-8-25-9-5-18)16(24)23-10-14(13-2-3-13)15(11-23)22-17-20-6-1-7-21-17/h1,6-7,13-15H,2-5,8-11H2,(H,20,21,22)/t14-,15+/m1/s1
• InChIKey: LHTVNGPQCIPCER-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(3S*,4R*)-3-cyclopropyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.511146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36575878
• LogD (pH = 7.4): 0.36884773
• Log P: 0.3688873
• 摩尔折射率: 93.431 cm^3
• 极化性: 35.06131 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4