9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 381814
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c(n(nc1)CCC)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H37N5O/c1-4-10-27-18(2)20(14-23-27)16-25-13-12-24(3)22(17-25)8-7-21(28)26(11-9-22)15-19-5-6-19/h14,19H,4-13,15-17H2,1-3H3
• InChIKey: UVPZHXNUKRDICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)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): -1.5067126
• LogD (pH = 7.4): 0.17924823
• Log P: 1.5651286
• 摩尔折射率: 125.5293 cm^3
• 极化性: 44.03831 Å^3
• 极化表面积: 44.61 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: 1.65
• LOG S: -3.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6