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

• ChemBase编号: 405869
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c24-16-18-15-23(20(25)9-8-19-7-3-4-10-21-19)14-17(18)13-22-11-5-1-2-6-12-22/h3-4,7,10,17-18,24H,1-2,5-6,8-9,11-16H2/t17-,18-/m1/s1
• InChIKey: KEETVHYALKCCLE-QZTJIDSGSA-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]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7818208
• LogD (pH = 7.4): -1.6660075
• Log P: 0.70139647
• 摩尔折射率: 99.6153 cm^3
• 极化性: 38.947987 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: 1.24
• LOG S: -1.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6