2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide

• ChemBase编号: 520852
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)CNC(=O)C(C)C
• InChI: InChI=1S/C22H33N3O2/c1-4-11-24-13-18-7-10-20(24)15-25(14-18)22(27)19-8-5-17(6-9-19)12-23-21(26)16(2)3/h5-6,8-9,16,18,20H,4,7,10-15H2,1-3H3,(H,23,26)/t18-,20-/m1/s1
• InChIKey: IGOLICGAZJAWHO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide
• 别名: 2-methyl-N-(4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.219973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39572915
• LogD (pH = 7.4): 1.2384832
• Log P: 2.7559116
• 摩尔折射率: 109.1925 cm^3
• 极化性: 42.055706 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6