6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 446769
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-6-8-14(9-7-13)15-11-24(12-17(15)21(2)3)19(26)16-10-18(25)23(5)20(27)22(16)4/h6-10,15,17H,11-12H2,1-5H3/t15-,17+/m0/s1
• InChIKey: ALRQNRKCSPOFTK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9564322
• LogD (pH = 7.4): -0.21306354
• Log P: 0.95349246
• 摩尔折射率: 104.8219 cm^3
• 极化性: 39.4968 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3