1-[(3S,4R)-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 847859
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)c(ccc2)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cc(=O)n2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)14-10-23(11-15(14)21-19(27)22(3)4)9-13-8-17(26)24-7-5-6-16(25)18(24)20-13/h5-8,12,14-15,25H,9-11H2,1-4H3,(H,21,27)/t14-,15+/m0/s1
• InChIKey: YYSBHWNWJKHVEZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 9.589428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5049192
• LogD (pH = 7.4): 0.11258866
• Log P: 0.4499338
• 摩尔折射率: 105.9824 cm^3
• 极化性: 39.26575 Å^3
• 极化表面积: 88.48 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4