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

• ChemBase编号: 400756
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(c(sc1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H33N3O2S/c1-4-18-15(2)26-14-19(18)20(25)23-11-16(17(12-23)13-24)10-22-7-5-6-21(3)8-9-22/h14,16-17,24H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: HKLQCGCFCOPTBG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.006861
• LogD (pH = 7.4): -0.45079905
• Log P: 1.6168562
• 摩尔折射率: 109.5204 cm^3
• 极化性: 41.501812 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: 1.09
• LOG S: -2.9
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5