9-[(2,2-dimethyloxan-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 392967
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H35N3O2/c1-22(2)15-19(7-14-28-22)16-25-12-9-23(10-13-25)8-6-21(27)26(18-23)17-20-5-3-4-11-24-20/h3-5,11,19H,6-10,12-18H2,1-2H3
• InChIKey: MYAOIGVHOQXFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-(pyridin-2-ylmethyl)-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): -1.7119712
• LogD (pH = 7.4): -0.9611264
• Log P: 1.7819239
• 摩尔折射率: 111.4342 cm^3
• 极化性: 43.816395 Å^3
• 极化表面积: 45.67 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: 2.14
• LOG S: -2.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4