1-phenyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 340547
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(CC1)(C(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)C1(CC1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O3/c30-24(19-21-7-3-1-4-8-21)29-17-15-26(16-18-29)12-11-23(32-26)20-28-25(31)27(13-14-27)22-9-5-2-6-10-22/h1-10,23H,11-20H2,(H,28,31)
• InChIKey: XOOFUISTHIMJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-phenyl-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.484928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0934002
• LogD (pH = 7.4): 3.0934002
• Log P: 3.0934002
• 摩尔折射率: 123.9463 cm^3
• 极化性: 48.46585 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.19
• LOG S: -6.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6