2-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 791749
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3/c22-17(20-8-13-14(9-20)16-6-5-15(13)24-16)10-21-18(23)12-4-2-1-3-11(12)7-19-21/h1-4,7,13-16H,5-6,8-10H2/t13-,14+,15+,16-
• InChIKey: KTNYVRHEBVULSZ-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.60777
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36449233
• LogD (pH = 7.4): 0.36449233
• Log P: 0.36449233
• 摩尔折射率: 88.2897 cm^3
• 极化性: 33.157413 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2