2-cyclopropyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 821841
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(N3CCOCC3)ncn1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c26-19-4-6-20(14-25(19)16-2-3-16)5-1-7-24(13-20)18-12-17(21-15-22-18)23-8-10-27-11-9-23/h12,15-16H,1-11,13-14H2
• InChIKey: GAKGMMBWROUSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[6-(4-morpholinyl)-4-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45493394
• LogD (pH = 7.4): 1.6330495
• Log P: 1.7422531
• 摩尔折射率: 105.5003 cm^3
• 极化性: 39.284756 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3