(1S,9S)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 118996
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CCl)cccc1=O
• Canonical SMILES: ClCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C14H19ClN2O2/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10/h1-3,10-12,18H,4-9H2
• InChIKey: IZUQCDFAYZCLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1S,9R)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1S,9R)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,5S)-3-(3-chloro-2-hydroxypropyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

登记号

• PubChem SID: 162107766
• PubChem CID: 16394484

理论计算性质

• Acid pKa: 14.00759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5411656
• LogD (pH = 7.4): -0.7676399
• Log P: 0.13734923
• 摩尔折射率: 77.5288 cm^3
• 极化性: 29.047092 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds