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

• ChemBase编号: 858051
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-10(2)11-8-20(9-13(11)17(3)4)15(22)12-7-14(21)19(6)16(23)18(12)5/h7,10-11,13H,8-9H2,1-6H3/t11-,13+/m0/s1
• InChIKey: XBJCDAYTMSDOGW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-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): -3.195718
• LogD (pH = 7.4): -1.6352746
• Log P: 0.037854858
• 摩尔折射率: 88.8353 cm^3
• 极化性: 33.68816 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: 0.52
• LOG S: -2.0
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3