(1S,6R)-3-methyl-9-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 627475
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O2/c1-23-12-18-6-5-17(10-20(23)25)24(18)11-16-8-15-7-13-3-2-4-14(13)9-19(15)22-21(16)26/h7-9,17-18H,2-6,10-12H2,1H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: FBOYXMWXQCOTSZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: 3-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.82534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0811882
• LogD (pH = 7.4): 0.49489197
• Log P: 2.137566
• 摩尔折射率: 103.331 cm^3
• 极化性: 38.64057 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2