(1R,5R)-3-(2,3,6-trimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 570443
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1C[C@H]3CCC[C@H](C1)C(=O)N3)c(c(n2)C)C
• InChI: InChI=1S/C21H25N3O2/c1-12-7-8-18-17(9-12)19(13(2)14(3)22-18)21(26)24-10-15-5-4-6-16(11-24)23-20(15)25/h7-9,15-16H,4-6,10-11H2,1-3H3,(H,23,25)/t15-,16-/m1/s1
• InChIKey: FMPZLDFLRIVTGO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,3,6-trimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(2,3,6-trimethylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.308724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.553704
• LogD (pH = 7.4): 2.5655153
• Log P: 2.565668
• 摩尔折射率: 100.774 cm^3
• 极化性: 39.553093 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1