9-(cyclopropylmethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 326379
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(C(=O)CCC2(N(CCN(CC(=O)N3CCCCC3)C2)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H36N4O2/c1-22-13-14-23(16-20(27)24-10-3-2-4-11-24)17-21(22)8-7-19(26)25(12-9-21)15-18-5-6-18/h18H,2-17H2,1H3
• InChIKey: PKUMXHYPKMNKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-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): -2.4717293
• LogD (pH = 7.4): -0.70426345
• Log P: 0.3026626
• 摩尔折射率: 107.4332 cm^3
• 极化性: 41.963768 Å^3
• 极化表面积: 47.1 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: 1.64
• LOG S: -3.35
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4