(1S,9S)-11-{2-[(prop-2-en-1-yl)amino]benzoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 386648
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n12c([C@@H]3CN(C(=O)c4c(NCC=C)cccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-10-22-18-7-4-3-6-17(18)21(26)23-12-15-11-16(14-23)19-8-5-9-20(25)24(19)13-15/h2-9,15-16,22H,1,10-14H2
• InChIKey: AQCBKSQKFLNBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{2-[(prop-2-en-1-yl)amino]benzoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-(prop-2-en-1-ylamino)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[2-(allylamino)benzoyl]-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: 17.93143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0377495
• LogD (pH = 7.4): 2.0382843
• Log P: 2.038291
• 摩尔折射率: 106.5212 cm^3
• 极化性: 38.37968 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4