2-(oxolan-2-ylmethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 745424
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1ccncc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)CCc1ccncc1
• InChI: InChI=1S/C21H29N3O3/c25-19(4-3-17-5-9-22-10-6-17)23-11-7-21(8-12-23)14-20(26)24(16-21)15-18-2-1-13-27-18/h5-6,9-10,18H,1-4,7-8,11-16H2
• InChIKey: JUWZGIGBIRZIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(4-pyridinyl)propanoyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22029743
• LogD (pH = 7.4): 0.3351226
• Log P: 0.33686358
• 摩尔折射率: 102.2411 cm^3
• 极化性: 39.828957 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5