2-[(4-chlorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 560099
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OCCCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CC1CCCCO1
• InChI: InChI=1S/C21H29ClN2O2/c22-18-6-4-17(5-7-18)14-24-16-21(13-20(24)25)8-10-23(11-9-21)15-19-3-1-2-12-26-19/h4-7,19H,1-3,8-16H2
• InChIKey: SXALJDQETSURTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(tetrahydro-2H-pyran-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3882888
• LogD (pH = 7.4): 1.1963857
• Log P: 2.8218195
• 摩尔折射率: 104.8223 cm^3
• 极化性: 41.05237 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4