N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 711221
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H24ClN5O/c1-24-15-4-2-3-12(19)16(15)14(23-24)10-21-17(25)13-9-18(11-22-13)5-7-20-8-6-18/h2-4,13,20,22H,5-11H2,1H3,(H,21,25)
• InChIKey: HIARJASWPHNJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.097785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.6613646
• LogD (pH = 7.4): -4.371128
• Log P: 0.7793491
• 摩尔折射率: 109.0094 cm^3
• 极化性: 39.49466 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3