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

• ChemBase编号: 536800
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H29N3O2S/c23-14-17-13-22(19(24)15-25-18-5-7-20-8-6-18)12-16(17)11-21-9-3-1-2-4-10-21/h5-8,16-17,23H,1-4,9-15H2/t16-,17-/m1/s1
• InChIKey: VAJHRGPZGFZTKL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9989657
• LogD (pH = 7.4): -1.8282473
• Log P: 0.5400301
• 摩尔折射率: 103.1216 cm^3
• 极化性: 40.15432 Å^3
• 极化表面积: 56.67 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: 1.21
• LOG S: -2.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6