6-(cyclohex-3-en-1-ylmethyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 745933
• 分子式: C27H38N2O
• 平均质量: 406.60342
• 单一同位素质量: 406.29841385
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(CC1CC=CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1CCC=CC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H38N2O/c30-25(28-21-27(13-7-8-14-27)23-11-5-2-6-12-23)24-19-26(24)15-17-29(18-16-26)20-22-9-3-1-4-10-22/h1-3,5-6,11-12,22,24H,4,7-10,13-21H2,(H,28,30)
• InChIKey: PVNDHIRRUCEZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-en-1-ylmethyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(cyclohex-3-en-1-ylmethyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-cyclohexen-1-ylmethyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.966686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2695363
• LogD (pH = 7.4): 2.1048114
• Log P: 4.737235
• 摩尔折射率: 124.8091 cm^3
• 极化性: 48.617455 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.91
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6