[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 445311
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H39N3O/c1-19(2)13-20-5-7-21(8-6-20)14-26-16-22(23(17-26)18-27)15-25-10-4-9-24(3)11-12-25/h5-8,19,22-23,27H,4,9-18H2,1-3H3/t22-,23-/m1/s1
• InChIKey: KEEBKQWVLQMUCT-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-isobutylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Log P: 2.5655456
• 摩尔折射率: 116.1788 cm^3
• 极化性: 45.33835 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9356658
• LogD (pH = 7.4): -1.1952642

Provided by Chembridge

• Log P: 2.71
• LOG S: -3.23
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1