9-(cyclopropylmethyl)-4-(2-ethoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 611797
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)COCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCOCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H31N3O3/c1-3-24-13-17(23)21-11-10-19(2)18(14-21)7-6-16(22)20(9-8-18)12-15-4-5-15/h15H,3-14H2,1-2H3
• InChIKey: NRCVJQCPRWUOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(2-ethoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(2-ethoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(ethoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 19.795315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.377693
• LogD (pH = 7.4): -0.6913761
• Log P: -0.2565156
• 摩尔折射率: 93.0642 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 53.09 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: 1.25
• LOG S: -2.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5