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

• ChemBase编号: 313436
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1OCCNC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C20H26ClN3O3/c21-16-3-1-15(2-4-16)13-24-14-20(11-18(24)25)5-8-23(9-6-20)19(26)17-12-22-7-10-27-17/h1-4,17,22H,5-14H2
• InChIKey: PUGIUELIWJTVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(2-morpholinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.99217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5058709
• LogD (pH = 7.4): 0.19052199
• Log P: 0.6874627
• 摩尔折射率: 103.1919 cm^3
• 极化性: 40.45522 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3