2-[(3-methoxyphenyl)methyl]-8-[2-(morpholin-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 680945
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC1OCCNC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)CC1CNCCO1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-4-2-3-17(11-18)15-25-16-22(13-21(25)27)5-8-24(9-6-22)20(26)12-19-14-23-7-10-29-19/h2-4,11,19,23H,5-10,12-16H2,1H3
• InChIKey: FMUADUWERPMIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[2-(morpholin-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[2-(morpholin-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(morpholin-2-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Log P: 0.010570238
• 摩尔折射率: 109.4746 cm^3
• 极化性: 42.93179 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7561266
• LogD (pH = 7.4): -1.0672969

Provided by Chembridge

• Log P: 0.16
• LOG S: -3.57
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1