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

• ChemBase编号: 394207
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1cccs1
• InChI: InChI=1S/C18H29N3O2S/c1-19-6-8-20(9-7-19)11-15-12-21(13-16(15)14-22)18(23)5-4-17-3-2-10-24-17/h2-3,10,15-16,22H,4-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZFXNYRIMXDNDAK-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]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(2-thienyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.383014
• LogD (pH = 7.4): -0.63418317
• Log P: 0.5102191
• 摩尔折射率: 98.547 cm^3
• 极化性: 38.189346 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.0
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6