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

• ChemBase编号: 780600
• 分子式: C16H30N2O4S
• 平均质量: 346.4854
• 单一同位素质量: 346.19262845
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H30N2O4S/c1-23(21,22)9-6-16(20)18-11-14(15(12-18)13-19)10-17-7-4-2-3-5-8-17/h14-15,19H,2-13H2,1H3/t14-,15-/m1/s1
• InChIKey: NFLOMLHBOPOMCM-HUUCEWRRSA-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-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.246104
• LogD (pH = 7.4): -2.4824128
• Log P: -1.4441963
• 摩尔折射率: 91.4634 cm^3
• 极化性: 36.31061 Å^3
• 极化表面积: 77.92 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: -0.36
• LOG S: -2.73
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6