(1S,9R)-11-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 615893
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n12c([C@@H]3CN(Cc4c(=O)[nH]c5c(c4)cc(cc5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O2/c1-14-5-6-19-16(7-14)9-18(22(27)23-19)13-24-10-15-8-17(12-24)20-3-2-4-21(26)25(20)11-15/h2-7,9,15,17H,8,10-13H2,1H3,(H,23,27)
• InChIKey: XRLSFHVUYJQEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 13.870962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2922447
• LogD (pH = 7.4): 0.35076043
• Log P: 1.8471144
• 摩尔折射率: 110.4139 cm^3
• 极化性: 40.079945 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: 2.41
• LOG S: -3.89
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2