2-phenyl-1-[4-(pyridin-4-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]ethan-1-one

• ChemBase编号: 502585
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Cc2ccccc2)CC2(OCCN(C2)Cc2ccncc2)COCC1
• Canonical SMILES: O=C(N1CCOCC2(C1)OCCN(C2)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-21(14-19-4-2-1-3-5-19)25-11-12-27-18-22(17-25)16-24(10-13-28-22)15-20-6-8-23-9-7-20/h1-9H,10-18H2
• InChIKey: BQUAUACGTAZXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[4-(pyridin-4-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[4-(pyridin-4-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]ethanone
• 别名: 11-(phenylacetyl)-4-(4-pyridinylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22498395
• LogD (pH = 7.4): 1.2645125
• Log P: 1.3233837
• 摩尔折射率: 107.1648 cm^3
• 极化性: 41.937485 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4