1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 846823
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H30N4O2S/c1-21-7-4-8-22(10-9-21)11-16-12-23(13-17(16)14-24)19(25)15-26-18-5-2-3-6-20-18/h2-3,5-6,16-17,24H,4,7-15H2,1H3/t16-,17-/m1/s1
• InChIKey: NRTOHVLYIHTRSI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(pyridin-2-ylthio)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8950346
• LogD (pH = 7.4): -2.351936
• Log P: -0.2533678
• 摩尔折射率: 107.6076 cm^3
• 极化性: 41.697716 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.28
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6