[(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 819371
• 分子式: C17H28ClN3OS
• 平均质量: 357.94172
• 单一同位素质量: 357.16416121
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1sc(cc1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H28ClN3OS/c1-19-5-2-6-20(8-7-19)9-14-10-21(11-15(14)13-22)12-16-3-4-17(18)23-16/h3-4,14-15,22H,2,5-13H2,1H3/t14-,15-/m1/s1
• InChIKey: NEHFHORFIKUVJW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-chloro-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: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2504516
• LogD (pH = 7.4): -1.2770399
• Log P: 1.5588897
• 摩尔折射率: 98.2416 cm^3
• 极化性: 38.586002 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.79
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5