2-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 457651
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(N(c4ccccc4)C)cc3)CC2)CC1)C(C)C
• Canonical SMILES: CC(C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C27H37N3O2/c1-21(2)26(31)28-19-25-13-14-27(32-25)15-17-30(18-16-27)20-22-9-11-24(12-10-22)29(3)23-7-5-4-6-8-23/h4-12,21,25H,13-20H2,1-3H3,(H,28,31)
• InChIKey: APJPARKXTCIFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 2-methyl-N-[(8-{4-[methyl(phenyl)amino]benzyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.823505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2347875
• LogD (pH = 7.4): 2.9643762
• Log P: 4.1941485
• 摩尔折射率: 130.1549 cm^3
• 极化性: 50.666534 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6