2-cyclopentyl-9-(6-cyclopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531528
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C3CC3)ncn1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H30N4O/c26-20-7-8-21(14-25(20)17-3-1-2-4-17)9-11-24(12-10-21)19-13-18(16-5-6-16)22-15-23-19/h13,15-17H,1-12,14H2
• InChIKey: IWSPUAIYKBBWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(6-cyclopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(6-cyclopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(6-cyclopropylpyrimidin-4-yl)-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): 2.5816088
• LogD (pH = 7.4): 2.896632
• Log P: 2.9026484
• 摩尔折射率: 103.0304 cm^3
• 极化性: 39.19547 Å^3
• 极化表面积: 49.33 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: 2.85
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3