4-tert-butyl-6-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 367399
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)c2cc(nc(=O)[nH]2)C(C)(C)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: O=c1[nH]c(cc(n1)C(C)(C)C)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H30N4O2/c1-11(2)12-9-22(10-14(12)21(6)7)16(23)13-8-15(18(3,4)5)20-17(24)19-13/h8,11-12,14H,9-10H2,1-7H3,(H,19,20,24)/t12-,14+/m1/s1
• InChIKey: XQCFRPSDHSWAOG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.430129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3495033
• LogD (pH = 7.4): 0.21541494
• Log P: 1.1022785
• 摩尔折射率: 96.3303 cm^3
• 极化性: 36.8568 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4