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

• ChemBase编号: 314645
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: [C@@H]1([C@H](CN(C1)CCCc1ccccc1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)CCCc1ccccc1
• InChI: InChI=1S/C21H35N3O/c1-22-10-6-12-23(14-13-22)15-20-16-24(17-21(20)18-25)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,20-21,25H,5-6,9-18H2,1H3/t20-,21-/m1/s1
• InChIKey: OXTYTQIUBSVYON-NHCUHLMSSA-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-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4182005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.06095
• LogD (pH = 7.4): -2.648812
• Log P: 1.6091976
• 摩尔折射率: 106.743 cm^3
• 极化性: 41.65167 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.34
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7