[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 573690
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C19H35N5O/c1-3-6-24-9-5-20-19(24)15-23-13-17(18(14-23)16-25)12-22-8-4-7-21(2)10-11-22/h5,9,17-18,25H,3-4,6-8,10-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: SDCLTQYQHMUMOC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1502686
• LogD (pH = 7.4): -2.5162835
• Log P: -0.06632938
• 摩尔折射率: 103.8381 cm^3
• 极化性: 40.26791 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.96
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7