N-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 597744
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)c1ncc(cc1)Cl
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-14-3-4-17(20-9-14)22-10-15(12-1-2-12)16(11-22)21-18(23)13-5-7-24-8-6-13/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: RLNCDWGXSXPPHI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(5-chloro-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1676888
• LogD (pH = 7.4): 2.199947
• Log P: 2.2003753
• 摩尔折射率: 93.9227 cm^3
• 极化性: 36.126038 Å^3
• 极化表面积: 54.46 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: 2.51
• LOG S: -3.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4