3-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 394251
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC(=O)N2CC(C2)OCc2c(C)cccc2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H27N3O4/c1-15-4-2-3-5-16(15)13-26-17-10-22(11-17)18(24)12-23-14-20(27-19(23)25)6-8-21-9-7-20/h2-5,17,21H,6-14H2,1H3
• InChIKey: YQWVLTSESWFHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.334908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5672379
• LogD (pH = 7.4): -1.6296517
• Log P: 0.6299108
• 摩尔折射率: 100.0586 cm^3
• 极化性: 39.198296 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5