(1S,5R)-6-(2-methoxyethyl)-3-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 478587
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C20H27N3O3/c1-26-10-9-23-17-6-4-16(20(23)25)12-22(13-17)19(24)15-5-7-18-14(11-15)3-2-8-21-18/h5,7,11,16-17,21H,2-4,6,8-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: UJGMYVQUFDKYHD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(1,2,3,4-tetrahydro-6-quinolinylcarbonyl)-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: 1
• LogD (pH = 5.5): 0.9291014
• LogD (pH = 7.4): 0.9390396
• Log P: 0.9391678
• 摩尔折射率: 101.6224 cm^3
• 极化性: 37.894924 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4