1,3-dimethyl-6-({4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 405970
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C1CC2(CCN(C2)C(=O)c2cc(=O)n(c(=O)n2C)C)Oc2c1cccc2
• InChI: InChI=1S/C19H19N3O5/c1-20-13(9-16(24)21(2)18(20)26)17(25)22-8-7-19(11-22)10-14(23)12-5-3-4-6-15(12)27-19/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: NJTFIJDOPMNKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-({4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-({4-oxo-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-pyrrolidin]-1'-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.526974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12789373
• LogD (pH = 7.4): -0.12789372
• Log P: -0.12789339
• 摩尔折射率: 96.2351 cm^3
• 极化性: 36.28982 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 90.61 Å^2
• 可自由旋转的化学键: 1