7-cyclopentyl-2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 737107
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CCc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CCc1nncn1C
• InChI: InChI=1S/C19H29N5O2/c1-22-14-20-21-16(22)7-8-17(25)23-12-10-19(13-23)9-4-11-24(18(19)26)15-5-2-3-6-15/h14-15H,2-13H2,1H3
• InChIKey: BXLWPNLJFKBDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0127721485
• LogD (pH = 7.4): 0.012945887
• Log P: 0.012948102
• 摩尔折射率: 100.1014 cm^3
• 极化性: 37.75337 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4