8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 638363
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H21ClN4O2/c1-20-11-17(24-16(20)23)6-8-22(9-7-17)10-13-15-12(18)4-3-5-14(15)21(2)19-13/h3-5H,6-11H2,1-2H3
• InChIKey: ALHSKUVOTBKCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08787608
• LogD (pH = 7.4): 1.5029578
• Log P: 1.6721325
• 摩尔折射率: 103.3809 cm^3
• 极化性: 36.82772 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2