N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 557976
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c2c(cnc1CNC1CC3(OCC1)CCOCC3)CCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H25N3O2/c1-2-13-11-19-16(20-15(13)3-1)12-18-14-4-7-22-17(10-14)5-8-21-9-6-17/h11,14,18H,1-10,12H2
• InChIKey: NSDTXPLCSWIBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: (6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5877483
• LogD (pH = 7.4): 0.099531874
• Log P: 0.5498171
• 摩尔折射率: 84.779 cm^3
• 极化性: 33.050247 Å^3
• 极化表面积: 56.27 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.78
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3