9-(cyclopropylmethyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 682624
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(onc1COC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: COCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5O3/c1-22-9-10-23(12-17-20-16(13-26-2)21-27-17)14-19(22)6-5-18(25)24(8-7-19)11-15-3-4-15/h15H,3-14H2,1-2H3
• InChIKey: WSHDIRGYVUGKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5209792
• LogD (pH = 7.4): -0.7292063
• Log P: 0.1891517
• 摩尔折射率: 103.2245 cm^3
• 极化性: 39.54703 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6