6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 696194
• 分子式: C19H30N4O5
• 平均质量: 394.4653
• 单一同位素质量: 394.22162008
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H30N4O5/c1-20-16(12-17(25)21(2)19(20)27)18(26)23-6-5-15(14(13-23)4-3-9-24)22-7-10-28-11-8-22/h12,14-15,24H,3-11,13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HAYRTRSGHUPULV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5952544
• LogD (pH = 7.4): -1.8858011
• Log P: -1.399815
• 摩尔折射率: 104.7563 cm^3
• 极化性: 39.85339 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.52
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5