9-[(5-ethylpyridin-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 329650
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncc(cc1)CC)CC2)C1CN(CC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C22H34N4O/c1-3-18-4-5-19(23-14-18)15-25-12-9-22(10-13-25)8-6-21(27)26(17-22)20-7-11-24(2)16-20/h4-5,14,20H,3,6-13,15-17H2,1-2H3
• InChIKey: NXPNYADTCULBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylpyridin-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethylpyridin-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethylpyridin-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2526507
• LogD (pH = 7.4): 0.23247516
• Log P: 1.5878218
• 摩尔折射率: 109.3116 cm^3
• 极化性: 42.73665 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4