9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 498326
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)CC1OCCC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c1-17-13-24-20(18(2)22(17)28-3)15-25-10-8-23(9-11-25)7-6-21(27)26(16-23)14-19-5-4-12-29-19/h13,19H,4-12,14-16H2,1-3H3
• InChIKey: UCVHCFDAPNABEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11454937
• LogD (pH = 7.4): 1.4800987
• Log P: 1.9507459
• 摩尔折射率: 113.884 cm^3
• 极化性: 44.34113 Å^3
• 极化表面积: 54.9 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: 1.66
• LOG S: -3.54
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5