2-methyl-N-(4-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}phenyl)propanamide

• ChemBase编号: 838533
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(Nc1ccc(C[C@H]2O[C@@H](CN3CCN(CCC3)C)CC2)cc1)C(C)C
• Canonical SMILES: CN1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)22(26)23-19-7-5-18(6-8-19)15-20-9-10-21(27-20)16-25-12-4-11-24(3)13-14-25/h5-8,17,20-21H,4,9-16H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: LTTSQXRLNXFGQF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}phenyl)propanamide
• IUPAC传统名: 2-methyl-N-(4-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}phenyl)propanamide
• 别名: 2-methyl-N-[4-({(2S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]tetrahydrofuran-2-yl}methyl)phenyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.269774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45087704
• LogD (pH = 7.4): 1.1116443
• Log P: 3.0699718
• 摩尔折射率: 112.2605 cm^3
• 极化性: 43.203667 Å^3
• 极化表面积: 44.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 44.81 Å^2