8-(3-chloro-2-methylbenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 583205
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(Cl)ccc1)C)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-11-12(4-3-5-13(11)17)14(20)19-8-6-16(7-9-19)10-18(2)15(21)22-16/h3-5H,6-10H2,1-2H3
• InChIKey: SMTPFSNOZFOQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0139396
• LogD (pH = 7.4): 2.0139396
• Log P: 2.0139396
• 摩尔折射率: 84.0423 cm^3
• 极化性: 32.033695 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.93
• LOG S: -3.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1