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

• ChemBase编号: 780392
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c20-9-13-1-4-18(21-10-13)23-11-16(14-2-3-14)17(12-23)22-19(24)15-5-7-25-8-6-15/h1,4,10,14-17H,2-3,5-8,11-12H2,(H,22,24)/t16-,17+/m1/s1
• InChIKey: TZJZPKSXPZGTHD-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4519801
• LogD (pH = 7.4): 1.4524212
• Log P: 1.4524268
• 摩尔折射率: 94.8395 cm^3
• 极化性: 36.0707 Å^3
• 极化表面积: 78.25 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: 1.75
• LOG S: -3.44
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4