4,6-dimethyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

• ChemBase编号: 747971
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-12-17(2)24-21(19(16)13-23)25-9-7-22(8-10-25)6-5-20(27)26(15-22)14-18-4-3-11-28-18/h12,18H,3-11,14-15H2,1-2H3
• InChIKey: LJIXMRZYJZRSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2159941
• LogD (pH = 7.4): 2.2614822
• Log P: 2.262095
• 摩尔折射率: 109.4143 cm^3
• 极化性: 41.434914 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.0
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3