3-[2-(dimethylamino)ethyl]-8-(1-phenoxypropan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 561128
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C(COc1ccccc1)C)CCN(C)C
• Canonical SMILES: CC(N1CCC2(CC1)CN(C(=O)O2)CCN(C)C)COc1ccccc1
• InChI: InChI=1S/C20H31N3O3/c1-17(15-25-18-7-5-4-6-8-18)22-11-9-20(10-12-22)16-23(19(24)26-20)14-13-21(2)3/h4-8,17H,9-16H2,1-3H3
• InChIKey: BUGHCADUZAMGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(1-phenoxypropan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(1-phenoxypropan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(1-methyl-2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8856463
• LogD (pH = 7.4): -0.39126793
• Log P: 1.894674
• 摩尔折射率: 102.2447 cm^3
• 极化性: 40.283493 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.29
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7