1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 597122
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-15(11-21-19(22-13)23(2)3)18(26)24-9-8-20(12-24)10-16(25)14-6-4-5-7-17(14)27-20/h4-7,11H,8-10,12H2,1-3H3
• InChIKey: VDHDCIXMPHVHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.527412
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2769687
• LogD (pH = 7.4): 1.2779249
• Log P: 1.2779374
• 摩尔折射率: 102.1117 cm^3
• 极化性: 37.906094 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2