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

• ChemBase编号: 698391
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc(OCC)ccc2)cccc1=O
• Canonical SMILES: CCOc1cccc(c1)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H26N2O3/c1-2-25-18-5-3-6-19(12-18)26-10-9-22-13-16-11-17(15-22)20-7-4-8-21(24)23(20)14-16/h3-8,12,16-17H,2,9-11,13-15H2,1H3
• InChIKey: ALZQTNJLKCQIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-(3-ethoxyphenoxy)ethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-(3-ethoxyphenoxy)ethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[2-(3-ethoxyphenoxy)ethyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9673897
• LogD (pH = 7.4): 0.7750139
• Log P: 1.9463806
• 摩尔折射率: 103.987 cm^3
• 极化性: 39.369835 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6