2-cyclopentyl-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 839657
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccc(c1)C)CCC2)C1CCCC1
• Canonical SMILES: Cc1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H29N3O/c1-16-8-11-21-18(13-16)22-12-4-9-20(14-22)10-7-19(24)23(15-20)17-5-2-3-6-17/h8,11,13,17H,2-7,9-10,12,14-15H2,1H3
• InChIKey: RSBMTFYTHCCGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(4-methyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0665247
• LogD (pH = 7.4): 3.1526043
• Log P: 3.366649
• 摩尔折射率: 97.1057 cm^3
• 极化性: 37.13627 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2