8-{1-phenylspiro[2.4]heptane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 437971
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C2(C1)CCCC2)(C(=O)N1CCC2(CC(=O)NC2)CC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C1(CC21CCCC2)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c25-18-14-20(16-23-18)10-12-24(13-11-20)19(26)22(17-6-2-1-3-7-17)15-21(22)8-4-5-9-21/h1-3,6-7H,4-5,8-16H2,(H,23,25)
• InChIKey: XODBEEDRLQUERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-phenylspiro[2.4]heptane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{1-phenylspiro[2.4]heptane-1-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-phenylspiro[2.4]hept-1-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.364222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1154537
• LogD (pH = 7.4): 2.1154544
• Log P: 2.1154547
• 摩尔折射率: 100.3424 cm^3
• 极化性: 39.291473 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2