2-cyclopropyl-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822388
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCCC1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O2/c22-16-6-8-18(14-21(16)15-4-5-15)7-3-11-20(13-18)17(23)12-19-9-1-2-10-19/h15H,1-14H2
• InChIKey: KWRJJCQLUSLQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(pyrrolidin-1-ylacetyl)-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): -2.1262603
• LogD (pH = 7.4): -0.38058713
• Log P: 0.22037509
• 摩尔折射率: 89.4486 cm^3
• 极化性: 34.91712 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3