2-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 328805
• 分子式: C30H32N2O2
• 平均质量: 452.58728
• 单一同位素质量: 452.24637827
• SMILES: C1(C2(C1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H32N2O2/c33-29(32-16-13-24-8-4-5-9-25(24)22-32)28-20-30(28)14-17-31(18-15-30)21-23-7-6-12-27(19-23)34-26-10-2-1-3-11-26/h1-12,19,28H,13-18,20-22H2
• InChIKey: QGOPICOYXGDVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-(3-phenoxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

Provided by Chembridge

• LOG S: -5.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.89

JChem

• 摩尔折射率: 135.9827 cm^3
• 极化性: 52.929455 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.191419
• LogD (pH = 7.4): 3.9518254
• Log P: 5.016152