2-methyl-1-{1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 687317
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c(nn(c1)CCC)C)CN1CC2(N(CC1)C)CCN(C(=O)C(C)C)CC2
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)C(C)C)C)C
• InChI: InChI=1S/C21H37N5O/c1-6-9-26-15-19(18(4)22-26)14-24-13-12-23(5)21(16-24)7-10-25(11-8-21)20(27)17(2)3/h15,17H,6-14,16H2,1-5H3
• InChIKey: XNVFKINQVPEQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{1-methyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-isobutyryl-1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2986327
• LogD (pH = 7.4): 0.44410613
• Log P: 1.621314
• 摩尔折射率: 122.2316 cm^3
• 极化性: 42.92424 Å^3
• 极化表面积: 44.61 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: 1.63
• LOG S: -3.33
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5