[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 837197
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1sc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H30N2OS/c1-15-6-7-18(22-15)13-20-11-16(17(12-20)14-21)10-19-8-4-2-3-5-9-19/h6-7,16-17,21H,2-5,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: QCUYYXDJUXAIEF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.988903
• LogD (pH = 7.4): -0.6730885
• Log P: 2.8225653
• 摩尔折射率: 95.1607 cm^3
• 极化性: 36.89383 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.82
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5