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

• ChemBase编号: 664215
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H31N3O2S/c1-21-8-5-9-22(11-10-21)12-17-13-23(14-18(17)15-24)20(25)16-26-19-6-3-2-4-7-19/h2-4,6-7,17-18,24H,5,8-16H2,1H3/t17-,18-/m1/s1
• InChIKey: BSHKNDDTLMCQKE-QZTJIDSGSA-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-(phenylsulfanyl)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-(phenylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(phenylthio)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2689724
• LogD (pH = 7.4): -1.7286853
• Log P: 0.3698471
• 摩尔折射率: 109.451 cm^3
• 极化性: 42.579685 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6