4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 341023
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)c2c(ncn1)CCC2
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H29N5O/c1-3-23-10-9-19(8-7-17(23)25)13-24(12-11-22(19)2)18-15-5-4-6-16(15)20-14-21-18/h14H,3-13H2,1-2H3
• InChIKey: KBXHPKCUFVLUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3634307
• LogD (pH = 7.4): 0.56940246
• Log P: 1.3538033
• 摩尔折射率: 100.3313 cm^3
• 极化性: 37.6935 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2