(1S,5R)-6-(cyclobutylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 366891
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(N2CCOCC2)ccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c27-23-20-7-8-22(26(23)15-18-3-1-4-18)17-24(16-20)14-19-5-2-6-21(13-19)25-9-11-28-12-10-25/h2,5-6,13,18,20,22H,1,3-4,7-12,14-17H2/t20-,22+/m0/s1
• InChIKey: BDCBARMOEQNKHB-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3-morpholin-4-ylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16399369
• LogD (pH = 7.4): 1.9380538
• Log P: 2.7870016
• 摩尔折射率: 112.1915 cm^3
• 极化性: 43.28286 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.86
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5