2-[2-(pyridin-4-yl)ethyl]-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701029
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CCCC1)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CN1CCCC1
• InChI: InChI=1S/C22H32N4O2/c27-20-3-7-22(18-26(20)14-6-19-4-10-23-11-5-19)8-15-25(16-9-22)21(28)17-24-12-1-2-13-24/h4-5,10-11H,1-3,6-9,12-18H2
• InChIKey: FTWQSDIFCOMYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)ethyl]-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-4-yl)ethyl]-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-4-ylethyl)-9-(pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2445934
• LogD (pH = 7.4): -0.36050445
• Log P: 0.39436498
• 摩尔折射率: 109.6021 cm^3
• 极化性: 42.492664 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5