(1R,7S)-3-tert-butyl-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 726184
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(CC1)nccc2)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H25N3O3/c1-20(2,3)24-12-21-8-6-15(27-21)16(17(21)19(24)26)18(25)23-10-7-14-13(11-23)5-4-9-22-14/h4-6,8-9,15-17H,7,10-12H2,1-3H3/t15-,16?,17?,21-/m0/s1
• InChIKey: YVOANQPBJORZRL-IPBYYYPYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-tert-butyl-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-tert-butyl-7-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.01
• 极化表面积: 62.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.337383
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4035802
• LogD (pH = 7.4): 0.4261152
• Log P: 0.4264108
• 摩尔折射率: 100.5602 cm^3
• 极化性: 38.858116 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2