1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 480149
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C17H27N3O2S/c1-18-3-5-19(6-4-18)9-15-10-20(11-16(15)12-21)17(22)8-14-2-7-23-13-14/h2,7,13,15-16,21H,3-6,8-12H2,1H3/t15-,16-/m1/s1
• InChIKey: ZZOWSANNDDTLBU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(3-thienylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9600217
• LogD (pH = 7.4): -1.2111912
• Log P: -0.06678897
• 摩尔折射率: 94.0079 cm^3
• 极化性: 36.348618 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.46
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5