6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 788638
• 分子式: C18H30N4O5
• 平均质量: 382.4546
• 单一同位素质量: 382.22162008
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H30N4O5/c1-19(5-6-27-4)9-13-7-14(12-23)11-22(10-13)17(25)15-8-16(24)21(3)18(26)20(15)2/h8,13-14,23H,5-7,9-12H2,1-4H3/t13-,14+/m1/s1
• InChIKey: LNBDXDLEGUZNTP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9784155
• LogD (pH = 7.4): -3.4909708
• Log P: -1.6880639
• 摩尔折射率: 102.1989 cm^3
• 极化性: 38.73713 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -3.07
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 7