9-(cyclopropylmethyl)-1-methyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 630358
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)Cn2c(ncc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H31N5O2/c1-16-21-8-10-23(16)14-19(27)25-12-11-22(2)20(15-25)6-5-18(26)24(9-7-20)13-17-3-4-17/h8,10,17H,3-7,9,11-15H2,1-2H3
• InChIKey: WCSURIHNWOQTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1H-imidazol-1-yl)acetyl]-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): -3.7007463
• LogD (pH = 7.4): -1.2166238
• Log P: -0.5363564
• 摩尔折射率: 103.6533 cm^3
• 极化性: 40.143063 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4