N-[(3R,4S)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 478264
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)17-11-23(10-14-7-16(8-20)22(3)9-14)12-18(17)21-19(24)15-5-4-6-15/h7,9,13,15,17-18H,4-6,10-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: LWFJZBWZGOXMKY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyano-1-methylpyrrol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-isopropyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.859329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2475589
• LogD (pH = 7.4): 1.5265387
• Log P: 2.399641
• 摩尔折射率: 95.3817 cm^3
• 极化性: 36.844265 Å^3
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.13
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5