8-(1,4-dioxan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 325125
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OCCOC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1COCCO1
• InChI: InChI=1S/C21H30N2O4/c1-25-18-4-2-3-17(11-18)13-23-16-21(12-20(23)24)5-7-22(8-6-21)14-19-15-26-9-10-27-19/h2-4,11,19H,5-10,12-16H2,1H3
• InChIKey: JAIRBIOLGPQXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,4-dioxan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1,4-dioxan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(1,4-dioxan-2-ylmethyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0580785
• LogD (pH = 7.4): -0.36338884
• Log P: 0.9912371
• 摩尔折射率: 103.4132 cm^3
• 极化性: 40.565327 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5