N-cyclopropyl-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 339253
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NC1CC1)CCC2)CCc1ncccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O2/c26-19(23-18-5-6-18)14-24-12-3-9-21(15-24)10-7-20(27)25(16-21)13-8-17-4-1-2-11-22-17/h1-2,4,11,18H,3,5-10,12-16H2,(H,23,26)
• InChIKey: QLTACDVVXWGWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: N-cyclopropyl-2-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.466099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7307456
• LogD (pH = 7.4): -0.00725842
• Log P: 0.41618687
• 摩尔折射率: 103.6438 cm^3
• 极化性: 40.65304 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6