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

• ChemBase编号: 849248
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)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(c(c1)Cl)O
• InChI: InChI=1S/C19H28ClN3O3/c1-21-5-2-6-22(8-7-21)10-15-11-23(12-16(15)13-24)19(26)14-3-4-18(25)17(20)9-14/h3-4,9,15-16,24-25H,2,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: UAYDRCJKFFEJHF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-chloro-4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]phenol
• 别名: 2-chloro-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

JChem

• Acid pKa: 6.9489746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4028428
• LogD (pH = 7.4): -0.90023774
• Log P: -0.813344
• 摩尔折射率: 104.5018 cm^3
• 极化性: 39.989925 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: -0.09
• LOG S: -2.64
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4