N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 643996
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C(C)C)c1ncc(C#N)cc1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccc(cn1)C#N
• InChI: InChI=1S/C20H28N4O2/c1-14(2)16-11-24(18-6-5-15(9-21)10-22-18)12-17(16)23-19(25)20(13-26-3)7-4-8-20/h5-6,10,14,16-17H,4,7-8,11-13H2,1-3H3,(H,23,25)/t16-,17+/m1/s1
• InChIKey: LLCNIHALYVJRRQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-isopropylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(5-cyano-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.430761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6374345
• LogD (pH = 7.4): 2.6378758
• Log P: 2.6378815
• 摩尔折射率: 100.9181 cm^3
• 极化性: 38.63188 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.34
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6