3-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 776114
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-20-4-6-21(7-5-20)10-17-11-22(12-18(17)14-24)13-19-9-16(15-25-19)3-2-8-23/h9,15,17-18,23-24H,4-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: XUBPKXGBSNVXTD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.340761
• LogD (pH = 7.4): -2.118732
• Log P: 0.43538365
• 摩尔折射率: 101.8593 cm^3
• 极化性: 39.85322 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -0.52
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7