3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 609139
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H28N2O3/c22-14-17-13-21(19(24)15-6-5-7-18(23)10-15)12-16(17)11-20-8-3-1-2-4-9-20/h5-7,10,16-17,22-23H,1-4,8-9,11-14H2/t16-,17-/m1/s1
• InChIKey: KTJRLQSWTPGNLQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 3-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.754379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.092966
• LogD (pH = 7.4): -0.9088542
• Log P: 0.21116191
• 摩尔折射率: 95.5245 cm^3
• 极化性: 36.5526 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: 0.87
• LOG S: -1.79
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4