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

• ChemBase编号: 544395
• 分子式: C20H36N4OS
• 平均质量: 380.59104
• 单一同位素质量: 380.26098279
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1scc(c1)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C20H36N4OS/c1-21(2)10-17-9-20(26-16-17)14-24-12-18(19(13-24)15-25)11-23-6-4-5-22(3)7-8-23/h9,16,18-19,25H,4-8,10-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: BLVCTCYIEYQORP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -8.083259
• LogD (pH = 7.4): -3.5287504
• Log P: 0.7302459
• 摩尔折射率: 112.8196 cm^3
• 极化性: 43.709427 Å^3
• 极化表面积: 33.19 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: 1
• Log P: 0.28
• LOG S: -1.21
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 7