1-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 844996
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-6-14-9-13(7-8-19-14)17(23)22-10-15(12(2)3)16(11-22)20-18(24)21(4)5/h7-9,12,15-16H,6,10-11H2,1-5H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: SWHLMUWHVOVBQO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(2-ethylisonicotinoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.996581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1702081
• LogD (pH = 7.4): 1.1801263
• Log P: 1.1802545
• 摩尔折射率: 93.9876 cm^3
• 极化性: 35.90989 Å^3
• 极化表面积: 65.54 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: 1.22
• LOG S: -2.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4