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

• ChemBase编号: 835487
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H29N3O3/c1-20-6-3-7-21(9-8-20)11-16-12-22(13-17(16)14-23)19(25)15-4-2-5-18(24)10-15/h2,4-5,10,16-17,23-24H,3,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JLLGNBBBYUVMDM-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.724415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6814153
• LogD (pH = 7.4): -2.0938082
• Log P: -1.0081505
• 摩尔折射率: 99.697 cm^3
• 极化性: 38.08073 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.76
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4