9-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423477
• 分子式: C18H23ClFN3O
• 平均质量: 351.8461232
• 单一同位素质量: 351.15136827
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(cc1F)Cl)CC2)CC1CC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H23ClFN3O/c19-14-9-15(20)17(21-10-14)22-7-5-18(6-8-22)4-3-16(24)23(12-18)11-13-1-2-13/h9-10,13H,1-8,11-12H2
• InChIKey: CCFWRFFNDKLXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,9-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): 2.8697822
• LogD (pH = 7.4): 2.86994
• Log P: 2.869942
• 摩尔折射率: 92.7685 cm^3
• 极化性: 35.129265 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3