1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 576557
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O2/c1-15-18(16(2)25-21-15)6-7-19(24)23-11-9-20(14-23)8-3-10-22(13-20)12-17-4-5-17/h17H,3-14H2,1-2H3
• InChIKey: YPNFHGYMEXMHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6852108
• LogD (pH = 7.4): -0.4671416
• Log P: 1.7198087
• 摩尔折射率: 99.489 cm^3
• 极化性: 38.00983 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.83
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5