4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 607249
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-20-4-6-21(7-5-20)10-15-11-22(12-16(15)13-23)17(24)18(14-19)2-8-25-9-3-18/h15-16,23H,2-13H2,1H3/t15-,16-/m1/s1
• InChIKey: GAGJRKHWNOWOAA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}carbonyl)tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3481417
• LogD (pH = 7.4): -2.5993114
• Log P: -1.4549092
• 摩尔折射率: 96.1284 cm^3
• 极化性: 37.14038 Å^3
• 极化表面积: 80.04 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: -2.27
• LOG S: -1.39
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4