3,3-dimethyl-1-[(3S,4R)-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 820206
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)15-11-22(12-16(15)20-19(26)21(4)5)17(24)9-10-23-14(3)7-6-8-18(23)25/h6-8,13,15-16H,9-12H2,1-5H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: RPBFQKKMMFSYRX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.259376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09279856
• LogD (pH = 7.4): 0.09279881
• Log P: 0.092798814
• 摩尔折射率: 103.157 cm^3
• 极化性: 38.56765 Å^3
• 极化表面积: 72.96 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: 1.27
• LOG S: -2.93
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5