N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide

• ChemBase编号: 466443
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(Cl)ccc3)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-15(2)19(24)22-13-18-6-7-20(25-18)8-10-23(11-9-20)14-16-4-3-5-17(21)12-16/h3-5,12,15,18H,6-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: WTZHACNOSBVXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• 别名: N-{[8-(3-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.734365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25980827
• LogD (pH = 7.4): 2.0111747
• Log P: 3.1345916
• 摩尔折射率: 101.5768 cm^3
• 极化性: 39.939095 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4