[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 629819
• 分子式: C21H37N3OS
• 平均质量: 379.60298
• 单一同位素质量: 379.26573382
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C21H37N3OS/c1-17(2)11-20-5-6-21(26-20)15-24-13-18(19(14-24)16-25)12-23-8-4-7-22(3)9-10-23/h5-6,17-19,25H,4,7-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: SVUMLKWLTGATBS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-isobutyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9262338
• LogD (pH = 7.4): -1.2011702
• Log P: 2.6108663
• 摩尔折射率: 113.0068 cm^3
• 极化性: 43.949345 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: 2.39
• LOG S: -3.0
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7