1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 411405
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-10(2)14-8-24(9-15(14)21-19(26)23(5)6)18(25)13-7-11(3)20-17-16(13)12(4)22-27-17/h7,10,14-15H,8-9H2,1-6H3,(H,21,26)/t14-,15+/m0/s1
• InChIKey: ARZOLTQVFAVUBG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.823868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3619722
• LogD (pH = 7.4): 0.36197403
• Log P: 0.36197406
• 摩尔折射率: 101.6745 cm^3
• 极化性: 38.712288 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3