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

• ChemBase编号: 445475
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H29N3O2S/c1-14(23)18-7-15(13-24-18)8-21-10-16(17(11-21)12-22)9-20-5-3-19(2)4-6-20/h7,13,16-17,22H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MRDIMYMLYBLOKB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.795487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.625182
• LogD (pH = 7.4): -1.1581428
• Log P: 0.28653693
• 摩尔折射率: 99.8143 cm^3
• 极化性: 38.56962 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: 0.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6