3,3-dimethyl-1-[(3S,4R)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 781231
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(c(CC(=O)N3C[C@H]([C@H](NC(=O)N(C)C)C3)C(C)C)cn1)cccc2C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)16-11-24(12-17(16)22-20(27)23(4)5)18(26)9-15-10-21-19-14(3)7-6-8-25(15)19/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H,22,27)/t16-,17+/m0/s1
• InChIKey: SIOGKAAZMCAUMY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.013953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.028360993
• LogD (pH = 7.4): 0.7146159
• Log P: 0.7659123
• 摩尔折射率: 105.7746 cm^3
• 极化性: 39.98037 Å^3
• 极化表面积: 69.95 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: 2.08
• LOG S: -3.69
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4