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

• ChemBase编号: 495337
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C1(=O)N(Cc2c(c(ccn2)OC)OC)CC2(O1)CCNCC2
• Canonical SMILES: COc1c(OC)ccnc1CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C15H21N3O4/c1-20-12-3-6-17-11(13(12)21-2)9-18-10-15(22-14(18)19)4-7-16-8-5-15/h3,6,16H,4-5,7-10H2,1-2H3
• InChIKey: ABKPJCQNSVQFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7088664
• LogD (pH = 7.4): -2.5578895
• Log P: -0.29471305
• 摩尔折射率: 78.8198 cm^3
• 极化性: 31.219046 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.32
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4