(3R,4S)-4-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 791902
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2sc(cc2)CN2CCCC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H31N3O2S/c23-19-15-24-14-18(19)22-9-3-8-21(10-11-22)13-17-5-4-16(25-17)12-20-6-1-2-7-20/h4-5,18-19,23H,1-3,6-15H2/t18-,19-/m0/s1
• InChIKey: RJVYELLMSWQHQO-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-(4-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepan-1-yl)tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.565453
• LogD (pH = 7.4): -1.2342114
• Log P: 1.4251686
• 摩尔折射率: 102.9811 cm^3
• 极化性: 40.3064 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.99
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5