1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 769829
• 分子式: C16H30N4O3
• 平均质量: 326.4344
• 单一同位素质量: 326.23179084
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CCN1OCCCC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C16H30N4O3/c1-17-7-9-18(10-8-17)14-12-19(13-15(14)21)16(22)4-6-20-5-2-3-11-23-20/h14-15,21H,2-13H2,1H3/t14-,15-/m0/s1
• InChIKey: BHUPWNNJWAICRH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6828566
• LogD (pH = 7.4): -1.9320034
• Log P: -1.3118912
• 摩尔折射率: 88.6138 cm^3
• 极化性: 35.13107 Å^3
• 极化表面积: 59.49 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: -0.36
• LOG S: -2.58
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 4