8-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 574901
• 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)CN(c1ncc(cc1F)Cl)CCC2)CC1CC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H23ClFN3O/c19-14-8-15(20)17(21-9-14)22-7-1-5-18(11-22)6-4-16(24)23(12-18)10-13-2-3-13/h8-9,13H,1-7,10-12H2
• InChIKey: TYKIZTXSDBAQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(cyclopropylmethyl)-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): 3.0256917
• LogD (pH = 7.4): 3.0258474
• Log P: 3.0258496
• 摩尔折射率: 92.6145 cm^3
• 极化性: 35.12926 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: 3.01
• LOG S: -4.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3