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

• ChemBase编号: 652266
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-20-8-5-9-21(11-10-20)12-17-13-22(14-18(17)15-23)19(24)16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: UTRCYCTVWYFHGP-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4006813
• LogD (pH = 7.4): -1.8542942
• Log P: 0.23256344
• 摩尔折射率: 97.7161 cm^3
• 极化性: 37.473324 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4