9-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 541839
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CCOCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCOCCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H33N3O3/c1-3-25-13-7-18(24)22-12-11-20(2)19(15-22)8-6-17(23)21(10-9-19)14-16-4-5-16/h16H,3-15H2,1-2H3
• InChIKey: OODHGOQAABOVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-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): -2.2515118
• LogD (pH = 7.4): -0.53196436
• Log P: -0.019502848
• 摩尔折射率: 97.7636 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6