N-(2-chloro-3,5-difluorophenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 335248
• 分子式: C18H25ClF2N4O
• 平均质量: 386.8671064
• 单一同位素质量: 386.16849556
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)Nc1c(c(cc(c1)F)F)Cl
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)Nc1cc(F)cc(c1Cl)F)C
• InChI: InChI=1S/C18H25ClF2N4O/c1-23-6-3-7-24(2)18(12-23)4-8-25(9-5-18)17(26)22-15-11-13(20)10-14(21)16(15)19/h10-11H,3-9,12H2,1-2H3,(H,22,26)
• InChIKey: WIXHRPBOMALCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-3,5-difluorophenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-(2-chloro-3,5-difluorophenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-(2-chloro-3,5-difluorophenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8765848
• LogD (pH = 7.4): -0.45990914
• Log P: 1.938145
• 摩尔折射率: 100.8849 cm^3
• 极化性: 37.67952 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.68
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1