2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 471949
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)cc(=O)cc(o1)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1oc(C)cc(=O)c1
• InChI: InChI=1S/C20H31N3O4/c1-15-8-18(25)10-19(27-15)20(26)23-12-16(9-17(13-23)14-24)11-22-5-3-4-21(2)6-7-22/h8,10,16-17,24H,3-7,9,11-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ULBFIWOYUXPMFK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-({(3S*,5R*)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl}carbonyl)-6-methyl-4H-pyran-4-one

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): -3.9966369
• LogD (pH = 7.4): -2.370615
• Log P: -0.53281784
• 摩尔折射率: 108.0628 cm^3
• 极化性: 40.557457 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.35
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4