4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 584761
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C19H29N3O3/c1-20-7-2-8-21(10-9-20)11-16-12-22(13-17(16)14-23)19(25)15-3-5-18(24)6-4-15/h3-6,16-17,23-24H,2,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LYWQKXUGLNQYPO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.84
• LOG S: -1.75
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 99.697 cm^3
• 极化性: 38.080105 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.407126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6625807
• LogD (pH = 7.4): -2.0424283
• Log P: -1.1805367