2-(pyridin-4-ylmethyl)-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 655809
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCCC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CN1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19-4-8-21(17-25(19)14-18-5-9-22-10-6-18)7-3-13-24(16-21)20(27)15-23-11-1-2-12-23/h5-6,9-10H,1-4,7-8,11-17H2
• InChIKey: OIOIHMXZNFLGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(4-pyridinylmethyl)-8-(1-pyrrolidinylacetyl)-2,8-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): -2.1946278
• LogD (pH = 7.4): -0.34097058
• Log P: 0.26161125
• 摩尔折射率: 104.6931 cm^3
• 极化性: 40.650375 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4