10-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 550111
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cn2CCc3c2c(c1=O)ccc3)C
• InChI: InChI=1S/C21H22N2O2/c1-3-6-16-9-4-7-14(2)23(16)21(25)18-13-22-12-11-15-8-5-10-17(19(15)22)20(18)24/h3-5,7-8,10,13-14,16H,1,6,9,11-12H2,2H3/t14-,16-/m1/s1
• InChIKey: HFBVKSCFLSKDQA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1940074
• LogD (pH = 7.4): 3.1940086
• Log P: 3.1940086
• 摩尔折射率: 101.3643 cm^3
• 极化性: 37.358845 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.01
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3