4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 493396
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H31N3O3/c1-21-7-2-8-22(10-9-21)12-18-13-23(14-19(18)15-24)11-16-3-5-17(6-4-16)20(25)26/h3-6,18-19,24H,2,7-15H2,1H3,(H,25,26)/t18-,19-/m1/s1
• InChIKey: LZCDPDQRQIFKTI-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -2.392
• 摩尔折射率: 104.6432 cm^3
• 极化性: 40.328926 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5200016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2239437
• LogD (pH = 7.4): -3.4865725

Provided by Chembridge

• Log P: 0.51
• LOG S: -2.27
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2