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

• ChemBase编号: 644365
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(s1)CC
• InChI: InChI=1S/C19H31N3O2S/c1-3-17-5-6-18(25-17)19(24)22-12-15(16(13-22)14-23)11-21-8-4-7-20(2)9-10-21/h5-6,15-16,23H,3-4,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DGISMWDORHOAJG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3820107
• LogD (pH = 7.4): -0.8204637
• Log P: 1.2358743
• 摩尔折射率: 104.1863 cm^3
• 极化性: 39.751633 Å^3
• 极化表面积: 47.02 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: 0.83
• LOG S: -2.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5