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

• ChemBase编号: 650646
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)CCc2cscc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H29N3O2S/c1-19-5-7-20(8-6-19)10-16-11-21(12-17(16)13-22)18(23)3-2-15-4-9-24-14-15/h4,9,14,16-17,22H,2-3,5-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IYMASESMOLPFQU-IAGOWNOFSA-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-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(3-thienyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5154533
• LogD (pH = 7.4): -0.76662254
• Log P: 0.3777797
• 摩尔折射率: 98.6089 cm^3
• 极化性: 38.18793 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: 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