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

• ChemBase编号: 655673
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H32N4O2/c1-22-7-2-8-23(10-9-22)12-18-13-24(14-19(18)15-25)11-16-3-5-17(6-4-16)20(21)26/h3-6,18-19,25H,2,7-15H2,1H3,(H2,21,26)/t18-,19-/m1/s1
• InChIKey: WCXFEQWZBYHKOC-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}benzamide
• IUPAC传统名: 4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}benzamide
• 别名: 4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -6.60484
• LogD (pH = 7.4): -3.7271473
• Log P: -0.27339193
• 摩尔折射率: 106.4654 cm^3
• 极化性: 40.83782 Å^3
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.43919
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -0.64
• LOG S: -2.59
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2