2-(oxolan-2-ylmethyl)-9-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 538069
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1ncccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O2/c25-20-6-8-21(17-24(20)16-19-5-3-15-26-19)9-13-23(14-10-21)12-7-18-4-1-2-11-22-18/h1-2,4,11,19H,3,5-10,12-17H2
• InChIKey: PPACYCXLVOVANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-pyridinyl)ethyl]-2-(tetrahydro-2-furanylmethyl)-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): -1.8346153
• LogD (pH = 7.4): -0.19238356
• Log P: 1.3185872
• 摩尔折射率: 102.0378 cm^3
• 极化性: 40.05787 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5