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

• ChemBase编号: 493261
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1OCCNC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-4-2-3-16(11-17)14-24-15-21(12-19(24)25)5-8-23(9-6-21)20(26)18-13-22-7-10-28-18/h2-4,11,18,22H,5-10,12-15H2,1H3
• InChIKey: GCGLTKZZGDEWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.267587
• LogD (pH = 7.4): -0.57119393
• Log P: -0.07425328
• 摩尔折射率: 104.8503 cm^3
• 极化性: 41.094738 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4