2-cyclopropyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390951
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H27N3O/c1-14-10-17(11-15(2)20-14)21-9-3-7-19(12-21)8-6-18(23)22(13-19)16-4-5-16/h10-11,16H,3-9,12-13H2,1-2H3
• InChIKey: DIHZYGAYGMHTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2,6-dimethyl-4-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27914983
• LogD (pH = 7.4): 0.015646309
• Log P: 1.632373
• 摩尔折射率: 91.732 cm^3
• 极化性: 35.21464 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2