(1S,5R)-6-(2-methoxyethyl)-3-[(2-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 685129
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=O)N([C@H]2CN(Cc3c4c(ccc3OC)cccc4)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c1-26-12-11-24-18-9-7-17(22(24)25)13-23(14-18)15-20-19-6-4-3-5-16(19)8-10-21(20)27-2/h3-6,8,10,17-18H,7,9,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KFBCSXHVLGIHAI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(2-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(2-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-methoxy-1-naphthyl)methyl]-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): -0.7954098
• LogD (pH = 7.4): 0.74314696
• Log P: 2.4571424
• 摩尔折射率: 106.1023 cm^3
• 极化性: 42.583977 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6