1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 521771
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(C(=O)CN1CCCC1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1)CN1CCCC1
• InChI: InChI=1S/C24H35N3O/c28-23(18-25-12-4-5-13-25)26-14-10-24(11-15-26)16-21(20-6-2-1-3-7-20)17-27(19-24)22-8-9-22/h1-3,6-7,21-22H,4-5,8-19H2
• InChIKey: DBWJLDBMYXFZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-cyclopropyl-4-phenyl-9-(1-pyrrolidinylacetyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.363804
• LogD (pH = 7.4): -0.23143657
• Log P: 2.5151446
• 摩尔折射率: 114.5437 cm^3
• 极化性: 44.76267 Å^3
• 极化表面积: 26.79 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: 3.61
• LOG S: -5.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4