6-[(2-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 374192
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O2/c30-24-11-5-4-8-21(24)19-29-16-14-26(15-17-29)18-23(26)25(31)28-20-27(12-6-7-13-27)22-9-2-1-3-10-22/h1-5,8-11,23,30H,6-7,12-20H2,(H,28,31)
• InChIKey: AEHRPOXNAUASAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-hydroxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.2917595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.116282
• LogD (pH = 7.4): 2.5608118
• Log P: 3.3667448
• 摩尔折射率: 124.541 cm^3
• 极化性: 48.715183 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6