N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 583753
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O/c1-13-6-8-15(9-7-13)17-11-23(12-18(17)21-14(2)24)19-5-3-4-16(10-20)22-19/h3-9,17-18H,11-12H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: ISEDBOMQHLPDOD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(6-cyano-2-pyridinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.552088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7963421
• LogD (pH = 7.4): 2.796631
• Log P: 2.796635
• 摩尔折射率: 93.5056 cm^3
• 极化性: 35.291985 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3