1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 461269
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C23H29N3O/c1-25-18-21(20-5-3-2-4-6-20)17-23(25)11-15-26(16-12-23)22(27)8-7-19-9-13-24-14-10-19/h2-6,9-10,13-14,21H,7-8,11-12,15-18H2,1H3
• InChIKey: WSKAQSNKAWDKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-methyl-3-phenyl-8-[3-(4-pyridinyl)propanoyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2148924
• LogD (pH = 7.4): -8.5264386E-4
• Log P: 2.333449
• 摩尔折射率: 108.8736 cm^3
• 极化性: 42.33997 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4