[(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 593134
• 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(C(C)(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H39N3O/c1-23(2,3)22-8-6-19(7-9-22)14-26-16-20(21(17-26)18-27)15-25-11-5-10-24(4)12-13-25/h6-9,20-21,27H,5,10-18H2,1-4H3/t20-,21-/m1/s1
• InChIKey: RNUQCKSBYSIVON-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-tert-butylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 6
• 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): -4.072058
• LogD (pH = 7.4): -1.3224231
• Log P: 2.421024
• 摩尔折射率: 116.0529 cm^3
• 极化性: 45.33698 Å^3
• 极化表面积: 29.95 Å^2