[(3R,4R)-4-(azepan-1-ylmethyl)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 773968
• 分子式: C20H35N3OS
• 平均质量: 365.5764
• 单一同位素质量: 365.25008376
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C20H35N3OS/c1-21(2)10-17-9-20(25-16-17)14-23-12-18(19(13-23)15-24)11-22-7-5-3-4-6-8-22/h9,16,18-19,24H,3-8,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: TWOZUIYCJZKEBJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.788997
• LogD (pH = 7.4): -1.9303026
• Log P: 2.1181014
• 摩尔折射率: 108.6471 cm^3
• 极化性: 42.18365 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.55
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7