2-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 721810
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2ccc(OCC(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H26N2O5/c21-17-12-24-11-16(17)20-7-1-6-19(8-9-20)10-14-2-4-15(5-3-14)25-13-18(22)23/h2-5,16-17,21H,1,6-13H2,(H,22,23)/t16-,17-/m0/s1
• InChIKey: NTMRAKSEKAYZTQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenoxyacetic acid
• 别名: [4-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0900278
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.444461
• LogD (pH = 7.4): -2.3946464
• Log P: -2.3862243
• 摩尔折射率: 92.7712 cm^3
• 极化性: 36.551044 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -4.51
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6