2-cyclopropyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 430988
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H29N3O/c1-2-16-4-5-17(21-12-16)13-22-11-3-9-20(14-22)10-8-19(24)23(15-20)18-6-7-18/h4-5,12,18H,2-3,6-11,13-15H2,1H3
• InChIKey: UBLZMOTVGVFWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(5-ethyl-2-pyridinyl)methyl]-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): 0.2060125
• LogD (pH = 7.4): 1.8606873
• Log P: 2.2424474
• 摩尔折射率: 95.7831 cm^3
• 极化性: 37.52406 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4