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

• ChemBase编号: 321816
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)CO)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CO
• InChI: InChI=1S/C14H26N2O3/c17-10-13-9-16(14(19)11-18)8-12(13)7-15-5-3-1-2-4-6-15/h12-13,17-18H,1-11H2/t12-,13-/m1/s1
• InChIKey: BUGVYWLXKONJSV-CHWSQXEVSA-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-hydroxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxyethanone
• 别名: 2-[(3R*,4R*)-3-(1-azepanylmethyl)-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.625637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.488061
• LogD (pH = 7.4): -3.4177918
• Log P: -1.0510036
• 摩尔折射率: 74.5753 cm^3
• 极化性: 29.050169 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.24
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4