9-(cyclopropylmethyl)-4-(6-methoxyhexanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 382549
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(C(=O)CCCCCOC)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: COCCCCCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H37N3O3/c1-22-13-14-24(19(25)6-4-3-5-15-27-2)17-21(22)10-9-20(26)23(12-11-21)16-18-7-8-18/h18H,3-17H2,1-2H3
• InChIKey: RBOMRYXGWOGWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(6-methoxyhexanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(6-methoxyhexanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(6-methoxyhexanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4305221
• LogD (pH = 7.4): 0.2890256
• Log P: 0.80148774
• 摩尔折射率: 106.972 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8