3,3-dimethyl-1-[(3S,4R)-1-[2-(2-methyl-1H-indol-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 496164
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)17-11-25(12-19(17)23-21(27)24(4)5)20(26)10-16-14(3)22-18-9-7-6-8-15(16)18/h6-9,13,17,19,22H,10-12H2,1-5H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: FRMRIGGBWPWOTE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[2-(2-methyl-1H-indol-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.372825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8445094
• LogD (pH = 7.4): 1.8445095
• Log P: 1.8445095
• 摩尔折射率: 107.2137 cm^3
• 极化性: 42.21452 Å^3
• 极化表面积: 68.44 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: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4