1-[(3S,4R)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 845981
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H23N5O4/c1-8(2)9-6-20(7-11(9)17-15(24)19(3)4)13(22)10-5-12(21)18-14(23)16-10/h5,8-9,11H,6-7H2,1-4H3,(H,17,24)(H2,16,18,21,23)/t9-,11+/m0/s1
• InChIKey: VHZLAZKTXLUMRN-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.813699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2926816
• LogD (pH = 7.4): -1.3087195
• Log P: -1.2924724
• 摩尔折射率: 86.8865 cm^3
• 极化性: 32.768 Å^3
• 极化表面积: 110.85 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: 3
• Log P: -0.55
• LOG S: -2.5
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 3